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CPMD Publications

Pubblications related to CPMD (methods and applications) sorted by year ( this list is not exhaustive, if you want your CPMD related publications listed, please contact us )
 
2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994
 
2008     index
  1. Urakawa A., Meier D. M., Ruegger H. and Baiker A.
    Conformational Behavior of Cinchonidine Revisited: A Combined Theoretical and Experimental Study
    J. Phys. Chem. A, 112, 7250 (2008)
  2. Meier D. M., Urakawa A., Turra N., Ruegger H. and Baiker A.
    Hydrogen Bonding Interactions in Cinchonidine - 2-Methyl-2-Hexenoic Acid Complexes: A Combined +Spectroscopic and Theoretical Study
    J. Phys. Chem. A, 112, 6150 (2008)
  3. Lu H., Wang Y., Wu Y., Yang P., Li L. and Li S.
    "Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective"
    J. Chem. Phys., 129, 124512 (2008)
  4. Yan Y., Krishnan G. M., Kühn O.
    "QM/MM Lineshape Simulation of the Hydrogen-bonded Uracil NH Stretching Vibration of the Adenine: Uracil Base Pair in CDCl3"
    Chemical Physics Letters 464, 230-234 (2008)
  5. Suzuki, T.
    "The hydration of glucose: the local configurations in sugar-water hydrogen bonds"
    PHYS. CHEM. CHEM. PHYS. 10, 96-105 2008
  6. Bekas C., Curioni A.
    "Atomic wavefunction initialization in ab-initio molecular dynamics using distributed Lanczos"
    Parallel Computing (34): 441-450 2008
  7. Mollica L, Curioni A, Andreoni W, Bianchi ME, Musco G
    "The binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment"
    Chemical Physics Letters (456): 236-242 2008
  8. Zhang Y,Peng XH,Chen Y Chen J, Curioni A, Andreoni W, Nayak SK, Zhang XC
    "A first principle study of terahertz spectra of acephate"
    Chemical Physics Letters (456): 236-242 2008
  9. V. Vitale, A. Curioni and W. Andreoni
    Metal-Carbon nanotube contacts: the link between schottky barrier and chemical bonding
    Journal American Chemical Society 130, 5848-5849 2008
  10. Mundy C, Curioni A, Goldman N, Kuo W, Reed E, Laurence F, Iannuzzi M
    Ultrafast trasformation of graphite to diamond: an ab-initio study of graphite under shock compression
    Journal Chemical Physics 128, 184701-184706 2008
  11. RW Williams, S Schlucker, and BS Hudson
    Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine
    CHEMICAL PHYSICS 343, 1-18 2008
  12. Cristian Faralli, Marco Pagliai, Gianni Cardini, Vincenzo Schettino
    Ab initio molecular dynamics study of Mg2+ and Ca2+ ions in liquid methanol
    JOURNAL CHEM. THEORY COMPUT. 4, 156-163, 2008
  13. Maurizio Muniz-Miranda, Marco Pagliai, Gianni Cardini, Luigi Messori, Bruno Bruni, Angela Casini, Massimo Di Vaira, Vincenzo Schettino
    A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state
    CRYST. ENG. COMM., Accepted, DOI: 10.1039/b715131d 2008
  14. K. Spiegel, A. Magistrato, P. Maurer, P. Ruggerone, U. Rothlisberger, P. Carloni, J. Reedijk, and M.L. Klein
    Parameterization of novel azole-bridged diplatinum anticancer drugs via a QM/MM force matching procedure
    JOURNAL COMP. CHEM. 29, 38-49 2008
  15. M. Colombo, J. VandeVondele, A. Laio, L. Guidoni, and U. Rothlisberger
    Hybrid QM/MM Molecular Dynamics Study of Copper Binding Sites in the C-terminal Domain of Mouse Prion Protein
    PROTEINS: STRUCTURE, FUNCTION, AND BIOINFORMATICS 70, 1084-1098 2008
  16. B.L. Bhargava, S. Balasubramanian and M.L. Klein
    Modelling Room temperature Ionic Liquids
    Chemical Communications 29, 3339-3351 2008
  17. A. Cossaro, R. Mazzarello, R. Rousseau, L. Casalis, A. Verdini, A. Kohlmeyer, L. Floreano, S. Scandolo, A. Morgante, M.L. Klein, G. Scoles
    X-ray-difraction and Computation Yeld the structure of Alkanethiols on Gold(111)
    Science 321, 943-946 2008
  18. M. De Vivo, M. Dal Peraro and M.L. Klein
    Phosphodiester Cleavage in ribonuclease H Occours via an Associative Two-Metal_Aided Catalytic Mechanism
    J. Am. Chem. Soc. 130, 10955-10962 2008
2007     index
  1. X. Li, W. Yang and B. Liu
    Fullerene coalescence into metallic heterostructures in boron nitride nanotubes: A molecular dynamics study
    NANO LETTERS, 7:3709-3715, 2007.
  2. R. Mazzarello, A. Cossaro, A. Verdini, R. Rousseau, L. Casalis, M. F. Danisman, L. Floreano, S. Scandolo, A. Morgante and G. Scoles
    Structure of a CH3S Monolayer on Au(111) Solved by the Interplay between Molecular Dynamics Calculations and Diffraction Measurements
    Phys. Rev. Lett. 98, 016102 (2007)
  3. A. Jezierska, J. J. Panek, A. Koll and J. Mavri
    Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: Application to a Mannich base in solid state and in vacuum
    J. CHEM. PHYS. 126, 205101 2007
  4. A. Jezierska, J. Panek, U. Borstnik, J. Mavri and D. Janezic
    Car-Parrinello Molecular Dynamics Study of Anharmonic Systems: A Mannich Base in Solution
    J. PHYS. CHEM. B, 111, 5243-5248, 2007
  5. T. Ikeda, M. Boero and K. Terakura
    Hydration of Alkali Ions from First Principles Molecular Dynamics Revisited
    J. CHEM. PHYS. 126, 034501 2007
  6. M. Boero, F. L. Gervasio and M. Parrinello
    Charge Localisation and Hopping in DNA
    MOL. SIMUL. 33, 57 2007
  7. K. Kamiya, M. Boero, M. Tateno, K. Shiraishi and A. Oshiyama
    Possible Mechanism of Proton Transfer through Peptide Groups in the H-pathway of the Bovine Cytochrome c Oxidase
    J. AM. CHEM. SOC. 129, 9663 2007
  8. M. Boero
    Excess electron in water at different thermodynamic conditions
    J. PHYS. CHEM. A 111, 12248 2007
  9. M. P. Gaigeot, M. Martinez and P. Vuilleumier
    Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
    MOLECULAR PHYSICS, 105 (19-22), pp 2857-2878 2007
  10. B. Rotenberg,V. Marry, P. Vuilleumier, N. Malikova, C. Simon and P. Turq
    Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics
    GEOCHIMICA ET COSMOCHIMICA, vol. 71 (21), pp 5089-5101 2007
  11. M P Gaigeot, R Vuilleumier, C Stia, M E Galassi, R Rivarola, B Gervais and M F Politis
    A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water
    JOURNAL. Phys. B: At. Mol. Opt. Phys. 40 (2007) 1-12 doi:10.1088/0953-4075/40/1/001
  12. J Hwang, EG Kim, J Liu, JL Brédas, A Duggal, A Kahn
    Photoelectron Spectroscopic Study of the Electronic Band Structure of Polyfluorene and Fluorene-Arylamine Copolymers at Interfaces>
    JOURNAL OF PHYSICAL CHEMISTRY C 111, 1378-1384 (2007)
  13. Lee YJ, Murakhtina T, Sebastiani D, Spiess HW
    H-2 solid-state NMR of mobile protons: It is not always the simple way
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129 (41): 12406-+ OCT 17 2007
  14. Lee YJ, Bingol B, Murakhtina T, Sebastiani D, Meyer WH, Wegner G, Spiess HW
    High-resolution solid-state NMR studies of poly(vinyl phosphonic acid) proton-conducting polymer: Molecular structure and proton dynamics
    JOURNAL OF PHYSICAL CHEMISTRY B, 111 (33): 9711-9721 AUG 23 2007
  15. Takase M, Enkelmann V, Sebastiani D, Baumgarten M, Mullen K
    Annularly fused hexapyrrolohexaazacoronenes: An extended pi system with multiple interior nitrogen atoms displays stable oxidation states
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 46 (29): 5524-5527 2007
  16. Komin S, Gossens C, Tavernelli I, Rothlisberger U, Sebastiani D
    NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
    JOURNAL OF PHYSICAL CHEMISTRY B, 111 (19): 5225-5232 MAY 17 2007
  17. Rodriguez-Fortea A, Iannuzzi M, Parrinello M
    Ab initio molecular dynamics study of heterogeneous nitric acid decomposition reactions on graphite surfaces
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (5): 2251-2258 MAR 2007
  18. Doltsinis NL, Burchard M, Maresch WV, et al.
    Ab initio molecular dynamics study of dissolved SiO2 in supercritical water
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 6 (1): 49-62 MAR 2007
  19. I. C. Lin, O. A. von Lilienfeld, M. D. Countinho-Neto, I. Tavernelli, and U. Rothlisberger.
    Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT
    JOURNAL PHYS. CHEM. B 111, 14346-14354 (2007)
  20. E. Tapavicza, I. Lin, O.A. vonLilienfeld, I. Tavernelli, M. Coutinho, and U. Rothlisberger
    Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
    JOURNAL CHEM. THEOR. COMP. 3, 1673-1679 (2007)
  21. M. Cascella, M. Cuendet, I. Tavernelli, and U. Rothlisberger
    Optical Spectra of Metalloproteins: Cu(II) Photoexcitation in Azurin by Hybrid TDDFT-Molecular Dynamics Simulations
    JOURNAL PHYS. CHEM. B 111, 10248-10252 (2007)
  22. I. Chun, M. D. Coutinho-Neto, C. Felsenheimer, O. A. von Lilienfeld, I. Tavernelli, and U. Rothlisberger
    A library of dispersion corrected atom-centered potentials for generalized gradient approximation functionals: elements H, C, N, O, He, Ar, and Kr
    PHYS. REV. B 75, Art. No. 205131 (2007)
  23. J. Akola and R.O. Jones
    Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials Ge2Sb2Te5 and GeTe
    PHYS. REV. B 76, 235201 (2007)
  24. Martina Mugnai, Gianni Cardini, Vincenzo Schettino, Claus Jorgen Nielsen
    Ab initio molecular dynamics study of aqueous formaldehyde and methanediol
    MOL. PHYS. 105 (2007) 2203-2210
  25. C. Gossens, A: Dorcier, P.J. Dyson, and U. Rothlisberger
    pKa estimation of ruthenium(II)-arene PTA complexes and their hydrolysis products via a DFT/continuum electrostatics approach
    ORANOMETALLICS 26, 3969-3975 (2007)
  26. C. Gossens, I. Tavernelli, and U. Rothlisberger
    Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases
    JOURNAL CHEM. THEOR. COMPUT. 3, 1212-1222 (2007)
  27. S. Komin, C. Gossens, U. Rothlisberger, and D. Sebastiani
    NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
    JOURNAL PHYS. CHEM. B 111, 5225-5232 (2007)
  28. O. Yazyev, I. Tavernelli, U. Rothlisberger, and L. Helm
    Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study
    PHYS. REV. B 75, 115418 (2007)
  29. P. Maurer, A. Laio and U. Rothlisberger
    Automated Parameterization of Biomolecular Force Fields from QM/MM Simulations through Force-Matching
    JOURNAL CHEM. THEOR. COMP. 3, 628-639 (2007)
  30. E. Tapavicza, I. Tavernelli, and U. Rothlisberger
    Trajectory surface hopping within linear response time-dependent density functional theory
    PHYS. REV. LETT. 98, Art. No. 023001 (2007)
  31. Kim EG, Coropceanu V, Gruhn NE, et al.
    Charge transport parameters of the pentathienoacene crystal
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (43): 13072-13081 OCT 31 2007
  32. Vidossich P, Alfonso-Prieto M, Carpena X, et al.
    Versatility of the electronic structure of compound I in catalase-peroxidases
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (44): 13436-13446 NOV 7 2007
  33. Trudu F, Tabacchi G, Gamba A, et al.
    First principles studies on boron sites in Zeolites
    JOURNAL OF PHYSICAL CHEMISTRY A 111 (45): 11626-11637 NOV 15 2007
  34. Capron N, Broqvist P, Pasquarello A
    Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation
    APPLIED PHYSICS LETTERS 91 (19): Art. No. 192905 NOV 5 2007
  35. Yuan PF, Ding ZJ
    High-pressure phase transition of carbon disulfide
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 68 (10): 1841-1844 OCT 2007
  36. Lee HM, Kim D, Singh NJ, et al.
    Hydrated hydride anion clusters
    JOURNAL OF CHEMICAL PHYSICS 127 (16): Art. No. 164311 OCT 28 2007
  37. Chandra A, Tuckerman ME, Marx D
    Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions
    PHYSICAL REVIEW LETTERS 99 (14): Art. No. 145901 OCT 5 2007
  38. Bresson C, Spezia R, Esnouf S, et al.
    A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium
    NEW JOURNAL OF CHEMISTRY 31 (10): 1789-1797 OCT 2007
  39. Shaw DM, Tse JS
    Vibrational dynamics in H+-substituted forsterite: A first-principles molecular dynamics study
    AMERICAN MINERALOGIST 92 (10): 1593-1600 OCT 2007
  40. Simon C, Ciccotti G, Klein ML
    Computing the acidity of liquids via ab initio molecular dynamics
    CHEMPHYSCHEM 8 (14): 2072-2076 OCT 8 2007
  41. Ghiringhelli LM, Meijer EJ
    Simulating the phosphorus fluid-liquid phase transition up to the critical point
    JOURNAL OF PHYSICS-CONDENSED MATTER 19 (41): Art. No. 416104 OCT 17 2007
  42. Wang LC, He Z, Ma YM, et al.
    Structural and dynamical properties of H2S under high pressure: ab initio molecular dynamics studies
    JOURNAL OF PHYSICS-CONDENSED MATTER 19 (42): Art. No. 425232 OCT 24 2007
  43. Montero-Cabrera LA, Rohrig U, Padron-Garcia JA, et al.
    CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
    JOURNAL OF CHEMICAL PHYSICS 127 (14): Art. No. 145102 OCT 14 2007
  44. Schrader TE, Schreier WJ, Cordes T, et al.
    Light-triggered beta-hairpin folding and unfolding
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 104 (40): 15729-15734 OCT 2 2007
  45. Gaudry E, Cabaret D, Brouder C, et al.
    Relaxations around the substitutional chromium site in emerald: X-ray absorption experiments and density functional calculations
    PHYSICAL REVIEW B 76 (9): Art. No. 094110 SEP 2007
  46. Hesske H, Gloe K
    Hydration behavior of alkyl amines and their corresponding protonated forms. 1. Ammonia and methylamine
    JOURNAL OF PHYSICAL CHEMISTRY A 111 (39): 9848-9853 OCT 4 2007
  47. Bhargava BL, Balasubramanian S
    Probing anion-carbon dioxide interactions in room temperature ionic liquids: Gas phase cluster calculations
    CHEMICAL PHYSICS LETTERS 444 (4-6): 242-246 AUG 27 2007
  48. Blumberger J, Lamoureux G, Klein ML
    Peptide hydrolysis in thermolysin: Ab initio QM/MM investigation of the Glu143-assisted water addition mechanism
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 3 (5): 1837-1850 SEP-OCT 2007
  49. Bucher D, Guidoni L, Rothlisberger U
    The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: A first-principles QM/MM molecular dynamics study
    BIOPHYSICAL JOURNAL 93 (7): 2315-2324 OCT 2007
  50. Kamiya K, Boero M, Tateno M, et al.
    First-principles molecular dynamics study of proton transfer mechanism in bovine cytochrome c oxidase
    JOURNAL OF PHYSICS-CONDENSED MATTER 19 (36): Art. No. 3652209 SEP 12 2007
  51. VandeVondele J, Ayala R, Sulpizi M, et al.
    Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY 607 (1-2): 113-120 SEP 1 2007
  52. Lozovoi AY, Alavi A
    Vibrational frequencies of CO on Pt(111) in electric field: A periodic DFT study
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY 607 (1-2): 140-146 SEP 1 2007
  53. Yazyev OV, Helm L
    Gadolinium (III) ion in liquid water: Structure, dynamics, and magnetic interactions from first principles
    JOURNAL OF CHEMICAL PHYSICS 127 (8): Art. No. 084506 AUG 28 2007
  54. Carbone M, Meloni S, Caminiti R
    Dissociative versus molecular adsorption of phenol on Si(100)2x1: A first-principles calculation
    PHYSICAL REVIEW B 76 (8): Art. No. 085332 AUG 2007
  55. Durlak P, Morrison CA, Middlemiss DS, et al.
    Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system
    JOURNAL OF CHEMICAL PHYSICS 127 (6): doi:10.1063/1.2749251 AUG 14 2007
  56. Urakawa A, Iannuzzi M, Hutter J, et al.
    Towards a rational design of ruthenium CO2 hydrogenation catalysts by ab initio metadynamics
    CHEMISTRY-A EUROPEAN JOURNAL 13 (24): 6828-6840 2007
  57. Faralli C, Pagliai M, Cardini G, et al.
    The solvation dynamics of Na+ and K+ ions in liquid methanol
    THEORETICAL CHEMISTRY ACCOUNTS 118 (2): 417-423 AUG 2007
  58. Fois E, Gamba A, Tabacchi G, et al.
    Properties of defect centres on nanothick silica layers: an ab initio investigation
    JOURNAL OF POROUS MATERIALS 14 (3): 339-347 SEP 2007
  59. Lee YJ, Bingol B, Murakhtina T, et al.
    High-resolution solid-state NMR studies of poly(vinyl phosphonic acid) proton-conducting polymer: Molecular structure and proton dynamics
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (33): 9711-9721 AUG 23 2007
  60. Genovese L, Deutsch T, Goedecker S
    Efficient and accurate three-dimensional Poisson solver for surface problems
    JOURNAL OF CHEMICAL PHYSICS 127 (5): Art. No. 054704 AUG 7 2007
  61. Hayami W, Otani S
    Surface energy and growth mechanism of beta-tetragonal boron crystal
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (28): 10394-10397 JUL 19 2007
  62. Corral E, Hotze ACG, Magistrato A, et al.
    Interaction between the DNA model base 9-ethylguanine and a group of ruthenium polypyridyl complexes: Kinetics and conformational temperature dependence
    INORGANIC CHEMISTRY 46 (16): 6715-6722 AUG 6 2007
  63. Gervasio FL
    Charge transfer mechanism in a PolydGpdCp fiber and in wet DNA
    COMPUTER PHYSICS COMMUNICATIONS 177 (1-2): 27-29 JUL 2007
  64. Torninaga H, Nagai M
    Theoretical study of methane reforming on molybdenum carbide
    APPLIED CATALYSIS A-GENERAL 328 (1): 35-42 AUG 31 2007
  65. Di Pietro E, Cardini G, Schettino V
    Ab initio molecular dynamics study of the hydrolysis reaction of diborane
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 9 (29): 3857-3863 2007
  66. Thar J, Hovorka R, Kirchner B
    Basis set superposition error along the free-energy surface of the water dimer
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 3 (4): 1510-1517 JUL-AUG 2007
  67. Carbone M, Palma A, Caminiti R
    C 1s core-level photoemission spectra of stilbene on Si(100)2x1 surface from first-principles calculations
    PHYSICAL REVIEW B 75 (24): Art. No. 245332 JUN 2007
  68. Daku LML, Linares J, Boillot ML
    Ab inition static and molecular dynamics study of 4-styrylpyridine
    CHEMPHYSCHEM 8 (9): 1402-1416 JUN 25 2007
  69. Hernandez JC, Hungria AB, Perez-Omil JA, et al.
    Structural surface investigations of cerium-zirconium mixed oxide nanocrystals with enhanced reducibility
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (26): 9001-9004 JUL 5 2007
  70. Smith EJ, Bryk T, Haymet ADJ
    Reply to "Comment on 'Molecular dynamics study of solvation of Cl- and Na+ in the ice/water interface' [J. Chem. Phys. 123, 034706 (2005)]"
    JOURNAL OF CHEMICAL PHYSICS 126 (23): Art. No. 237102 JUN 21 2007
  71. Vorberger J, Tamblyn I, Bonev SA, et al.
    Properties of dense fluid hydrogen and helium in giant gas planets
    CONTRIBUTIONS TO PLASMA PHYSICS 47 (4-5): 375-380 2007
  72. Broqvist P, Pasquarello A
    First principles investigation of defects at interfaces between silicon and amorphous high-kappa oxides
    MICROELECTRONIC ENGINEERING 84 (9-10): 2022-2027 SEP-OCT 2007
  73. Buhl M, Diss R, Wipff G
    Coordination mode of nitrate in Uranyl(VI) complexes: A first-principles molecular dynamics study
    INORGANIC CHEMISTRY 46 (13): 5196-5206 JUN 25 2007
  74. Delle Site L, Ghiringhelli LM, Andreussi O, et al.
    The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)
    JOURNAL OF PHYSICS-CONDENSED MATTER 19 (24): Art. No. 242101 JUN 20 2007
  75. Kumar PP, Kalinichev AG, Kirkpatrick RJ
    Dissociation of carbonic acid: Gas phase energetics and mechanism from ab initio metadynamics simulations
    JOURNAL OF CHEMICAL PHYSICS 126 (20): Art. No. 204315 MAY 28 2007
  76. Tateyama Y, Blumberger J, Ohno T, et al.
    Free energy calculation of water addition coupled to reduction of aqueous RuO4-
    JOURNAL OF CHEMICAL PHYSICS 126 (20): Art. No. 204506 MAY 28 2007
  77. Sadoc A, Messaoudi S, Furet E, et al.
    Structure and stability of VO2+ in aqueous solution: A car-parrinello and static ab initio study
    INORGANIC CHEMISTRY 46 (12): 4835-4843 JUN 11 2007
  78. Jezierska A, Panek JJ, Filarowski A
    Molecular properties investigation of a substituted aromatic Mannich base: Dynamic and static models
    JOURNAL OF CHEMICAL INFORMATION AND MODELING 47 (3): 818-831 MAY-JUN 2007
  79. Aoki M, Amawashi H
    Dependence of band structures on stacking and field in layered graphene
    SOLID STATE COMMUNICATIONS 142 (3): 123-127 APR 2007
  80. Chandra A, Marx D
    Creating interfaces by stretching the solvent is key to metallic ammonia solutions
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 46 (20): 3676-3679 2007
  81. Barone V, Cimino P, Crescenzi O, et al.
    Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 811 (1-3): 323-335 JUN 1 2007
  82. Pollet R, Marx D
    Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution
    JOURNAL OF CHEMICAL PHYSICS 126 (18): Art. No. 181102 MAY 14 2007
  83. Schettino V, Chelli R, Marsili S, et al.
    Problems in molecular dynamics of condensed phases
    THEORETICAL CHEMISTRY ACCOUNTS 117 (5-6): 1105-1120 MAY 2007
  84. Markwick PRL, Doltsinis NL
    Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the guanine-cytosine photocycle
    JOURNAL OF CHEMICAL PHYSICS 126 (17): Art. No. 175102 MAY 7 2007
  85. Stirling A, Bernasconi M, Parrinello M
    Defective pyrite (100) surface: An ab initio study
    PHYSICAL REVIEW B 75 (16): Art. No. 165406 APR 2007
  86. Mathias G, Marx D
    Structures and spectral signatures of protonated water networks in bacteriorhodopsin
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 104 (17): 6980-6985 APR 24 2007
  87. Bhargava BL, Balasubramanian S
    Insights into the structure and dynamics of a room-temperature ionic liquid: Ab initio molecular dynamics simulation studies of 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]-CO2 mixture
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (17): 4477-4487 MAY 3 2007
  88. Isayev O, Gorb L, Leszczynski J
    Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
    JOURNAL OF COMPUTATIONAL CHEMISTRY 28 (9): 1598-1609 JUL 15 2007
  89. Nygard K, Hakala M, Pylkkanen T, et al.
    Isotope quantum effects in the electron momentum density of water
    JOURNAL OF CHEMICAL PHYSICS 126 (15): Art. No. 154508 APR 21 2007
  90. Kirchner B
    Theory of complicated liquids - Investigation of liquids, solvents and solvent effects with modern theoretical methods
    PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 440 (1-3): 1-111 MAR 2007
  91. Alfonso-Prieto M, Borovik A, Carpena X, et al.
    The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculations
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (14): 4193-4205 APR 11 2007
  92. Leenders EJM, Guidoni L, Rothlisberger U, et al.
    Protonation of the chromophore in the photoactive yellow protein
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (14): 3765-3773 APR 12 2007
  93. Ghiringhelli LM, Caputo R, Delle Site L
    Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage
    PHYSICAL REVIEW B 75 (11): Art. No. 113403 MAR 2007
  94. Caliste D, Pochet P, Deutsch T, et al.
    Germanium diffusion mechanisms in silicon from first principles
    PHYSICAL REVIEW B 75 (12): Art. No. 125203 MAR 2007
  95. Frank I, Damianos K
    Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation
    JOURNAL OF CHEMICAL PHYSICS 126 (12): Art. No. 125105 MAR 28 2007
  96. Isayev O, Furmanchuk A, Shishkin OV, et al.
    Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (13): 3476-3480 APR 7 2007
  97. Tabacchi G, Gianotti E, Fois E, et al.
    Understanding the vibrational and electronic features of Ti(IV) sites in mesoporous silicas by integrated ab initio and spectroscopic investigations
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (13): 4946-4955 APR 5 2007
  98. Schravendijk P, Ghiringhelli LM, Delle Site L, et al.
    Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (6): 2631-2642 FEB 15 2007
  99. Handgraaf JW, Meijer EJ
    Realistic modeling of ruthenium-catalyzed transfer hydrogenation
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (11): 3099-3103 MAR 21 2007
  100. Hayami W, Otani S
    The role of surface energy in the growth of boron crystals
    JOURNAL OF PHYSICAL CHEMISTRY C 111 (2): 688-692 JAN 18 2007
  101. Churakov SV
    Structure and dynamics of the water films confined between edges of pyrophyllite: A first principle study
    GEOCHIMICA ET COSMOCHIMICA ACTA 71 (5): 1130-1144 MAR 1 2007
  102. Dal Peraro M, Spiegel K, Lamoureux G, et al.
    Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations
    JOURNAL OF STRUCTURAL BIOLOGY 157 (3): 444-453 MAR 2007
  103. Maurer P, Laio A, Hugosson HW, et al.
    Automated parametrization of biomolecular force fields from quantum mechanics/molecular mechanics (QM/MM) simulations through force matching
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 3 (2): 628-639 MAR-APR 2007
  104. Kirchner B, Seitsonen AP
    Ionic liquids from Car-Parrinello simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids
    INORGANIC CHEMISTRY 46 (7): 2751-2754 APR 2 2007
  105. Dal Peraro M, Vila AJ, Carloni P, et al.
    Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (10): 2808-2816 MAR 14 2007
  106. Miani A, Raugei S, Carloni P, et al.
    Structure and Raman spectrum of clavulanic acid in aqueous solution
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (10): 2621-2630 MAR 15 2007
  107. Hellmann W, Hennig RG, Goedecker S, et al.
    Questioning the existence of a unique ground-state structure for Si clusters
    PHYSICAL REVIEW B 75 (8): Art. No. 085411 FEB 2007
  108. Billeter SR, Curioni A, Andreoni W
    Towards a parameter-free characterization of charge transfer via hopping: The case of tris(8-hydroxyquinolato) aluminum
    PHYSICAL REVIEW LETTERS 98 (7): Art. No. 076803 FEB 16 2007
  109. Zheng F, Sa RJ, Cheng JG, et al.
    Carbocation-pi interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene
    CHEMICAL PHYSICS LETTERS 435 (1-3): 24-28 FEB 12 2007
  110. Vrcek IV, Birus M, Buhl M
    Structure and bonding of vanadium(V) complexes with hydroxyurea in aqueous solution: Density functional theory investigations of isomers and intramolecular rearrangements
    INORGANIC CHEMISTRY 46 (4): 1488-1501 FEB 19 2007
  111. Cai ZL, Reimers JR
    The lowest singlet (n,pi*) and (pi,pi*) excited states of the hydrogen-bonded complex between water and pyrazine
    JOURNAL OF PHYSICAL CHEMISTRY A 111 (5): 954-962 FEB 8 2007
  112. Markwick PRL, Doltsinis NL, Schlitter J
    Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics
    JOURNAL OF CHEMICAL PHYSICS 126 (4): Art. No. 045104 JAN 28 2007
  113. Pignedoli CA, Curioni A, Andreoni W
    Anomalous behavior of the dielectric constant of hafnium silicates: A first principles study
    PHYSICAL REVIEW LETTERS 98 (3): Art. No. 037602 JAN 19 2007
  114. Rowley CN, Woo TK
    Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics
    JOURNAL OF CHEMICAL PHYSICS 126 (2): Art. No. 024110 JAN 14 2007
  115. Saharay M, Balasubramanian S
    Evolution of intermolecular structure and dynamics in supercritical carbon dioxide with pressure: An ab initio molecular dynamics study
    JOURNAL OF PHYSICAL CHEMISTRY B 111 (2): 387-392 JAN 18 2007
  116. Glukhov IV, Lyssenko KA, Korlyukov AA, et al.
    Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions
    FARADAY DISCUSSIONS 135: 203-215 2007


2006     index
  1. K. Kamiya, M. Boero, K. Shiraishi and A. Oshiyama
    Enol-to-keto tautomerism of peptide groups
    J. PHYS. CHEM. B 110, 4443 2006
  2. M. Oshikiri and M. Boero
    Water Molecule Adsorption Properties on the BiVO4 (100) Surface
    J. PHYS. CHEM. B 110, 9188 2006
  3. F. L. Gervasio, M. Boero and M. Parrinello
    Double Proton Coupled Charge Transfer in DNA
    ANGEW. CHEM. INT. ED. 45, 5606 2006
  4. L. M. Ramaniah and M. Boero
    Structural, Electronic, and Optical Properties of the Diindenoperylene Molecule from First-Principles Density Functional Theory
    PHYS. REV. A 74, 042505 2006
  5. EG Kim, K Schmidt, WR Caseri, T Kreouzis, N Stingelin-Stutzmann, and JL Brédas
    Magnus' Green Salt Revisited: Impact of Platinum-Platinum Interactions on Electronic Structure and Carrier Mobilities
    ADVANCED MATERIALS 18, 2039-2043 (2006)
  6. Barbara Kirchner, Ari P Seitsonen, Jürg Hutter
    Ionic Liquids from Car-Parrinello Simulations, Part I: Liquid AlCl3
    JOURNAL OF PHYSICAL CHEMISTRY B 110, 11475-11480 (2006)
  7. Murakhtina T, Heuft J, Meijer EJ, Sebastiani D
    First principles and experimental H-1 NMR signatures of solvated ions: The case of HCI(aq)
    CHEMPHYSCHEM, 7 (12): 2578-2584 DEC 11 2006
  8. Schmidt J, Hoffmann A, Spiess HW, Sebastiani D
    Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR
    JOURNAL OF PHYSICAL CHEMISTRY B, 110 (46): 23204-23210 NOV 23 2006
  9. Murakhtina T, Delle Site L, Sebastiani D
    Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations
    CHEMPHYSCHEM, 7 (6): 1215-1219 JUN 12 2006
  10. Sebastiani, D
    Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations
    CHEMPHYSCHEM, 7 (1): 164-175 JAN 16 2006
  11. Coudert FX, Vuilleumier R, Boutin A
    Dipole moment, hydrogen bonding and IR spectrum of confined water
    CHEMPHYSCHEM 7 (12): 2464-2467 DEC 11 2006
  12. H. Groenbeck, W. Michael and H. Haekkinen
    Theoretical characterization of cyclic thiolated gold structures
    JOURNAL AM. CHEM. SOC 128 (31), 10268-103075, July 13 (2006)
  13. J. Akola and H. Haekkinen
    Density functional study of gold atoms and clusters on graphite (0001) surface with defects
    PHYS. REV. B 74, 165404 (2006)
  14. S. R. Mercier, O.V. Boyarkin, A. Kamariotis, M. Guglielmi, I. Tavernelli, M. Cascella, U. Rothlisberger, and T. R. Rizzo
    Microsolvation Effects on the Excited-State Dynamics of Protonated Tryptophan
    JOURNAL AM. CHEM. SOC. 128, 16938-16943 (2006)
  15. M. Cascella, A. Magistrato, I. Tavernelli, P. Carloni, and U. Rothlisberger
    Role of protein frame and solvent on the redox properties of azurin from pseudomonas aeruginosa
    PNAS 103, 19641-19646 (2006)
  16. D. Bucher, L. Guidoni, S. Raugei, M. DalPeraro, U. Rothlisberger, P. Carloni, and M. Klein
    Polarization and Charge Transfer in the KcsA Potassium Channel
    BIOPHYS. CHEM. 124, 292-301 (2006)
  17. M. Colombo, C. Gossens, I. Tavernelli, and U. Rothlisberger
    From Prion Protein to Anticancer Drugs: QM/MM Car-Parrinello Simulations of Biological Systems with Transition Metal Ions
    ROY. SOC. Special Vol.: WATOC 2005, K. J. Naidoo, M. Hann, J. Gao, M. Field, J. Brady (2006), p.85-100
  18. A. Karawajczyk, C. Gossens, U. Rothlisberger, F. Buda
    Mechanism of the Bleomycin Suicide: A Car-Parrinello Molecular Dynamics Investigation
    JOURNAL PHYS. CHEM. B 110, 21245-21250 (2006)
  19. U. Röhrig, I. Tavernelli, and U. Rothlisberger
    In Silico Dynamic Studies of Cis-Trans Isomerization in Organic and Biological Systems in Cis-Trans Isomerization in Biochemistry
    C. Dugave (ed.), Wiley-VCH, Weinheim, 113-141 (2006)
  20. U. Rothlisberger and P. Carloni
    Drug-target binding investigated by quantum mechanics/molecular mechanics methods
    LECT. NOTES. IN PHYS., 704, Springer Verlag Berlin (2006), p. 447-476
  21. R. Lins and U. Rothlisberger
    Influence of Long-range Electrostatic Treatments on the Folding of the N-terminal H4 Histone Tail Peptide
    JOURNAL CHEM. THEOR. COMP. 2, 246-250 (2006)
  22. K. Spiegel, U. Rothlisberger, and P. Carloni
    Duocarmycins binding to DNA explored by Molecular Simulation
    JOURNAL PHYS. CHEM. B 110, 3647-3660 (2006)
  23. H. Hugosson, A. Laio, P. Maurer, and U. Rothlisberger
    A Comparative Theoretical Study of Dipeptide Solvation in Water
    JOURNAL COMP. CHEM. 27, 672-684 (2006)
  24. A. Magistrato, A. Togni, and U. Rothlisberger
    Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Influence of Electronic and Steric Effects on Enantioselectivity and Catlyst Design Hybrid QM/MM Molecular Dynamics Simulations
    ORGANMETALLICS 25, 1151 (2006)
  25. C. Scolaro, T.J. Geldbach, S. Rochat, A. Dorcier, C. Gossens, A. Bergamo, M. Cocchietto, I. Tavernelli, G. Sava, U. Rothlisberger, and P. Dyson
    Influence of hydrogen-bonding substituents on the cytotoxicity of RAPTA compounds
    ORGANOMETALLICS 25, 756-765 (2006)
  26. Karawajczyk A, Buda F
    The anticancer drug bleomycin investigated by density functional theory
    MOLECULAR SIMULATION 32 (15): 1233-1239 DEC 30 2006
  27. Cascella M, Magistrato A, Tavernelli I, et al.
    Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 103 (52): 19641-19646 DEC 26 2006
  28. Broqvist P, Pasquarello A
    Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments
    APPLIED PHYSICS LETTERS 89 (26): Art. No. 262904 DEC 25 2006
  29. Boero M, Ikeda T, Ito E, et al.
    Hsc70 ATPase: An insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (51): 16798-16807 DEC 27 2006
  30. Mercier SR, Boyarkin OV, Kamariotis A, et al.
    Microsolvation effects on the excited-state dynamics of protonated tryptophan
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (51): 16938-16943 DEC 27 2006
  31. Billeter SR, Egli D
    Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory
    JOURNAL OF CHEMICAL PHYSICS 125 (22): Art. No. 224103 DEC 14 2006
  32. Rodriguez-Fortea A, Campanera JM, Cardona CM, et al.
    Dancing on a fullerene surface: Isomerization of Y3N@(N-ethylpyrrolidino-C-80) from the 6,6 to the 5,6 regioisomer
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (48): 8176-8180 2006
  33. Lenz A, Ojamae L
    Theoretical IR spectra for water clusters (H2O)(n) (n=6-22, 28, 30) and identification of spectral contributions from different H-bond conformations in gaseous and liquid water
    JOURNAL OF PHYSICAL CHEMISTRY A 110 (50): 13388-13393 DEC 21 2006
  34. Leung K
    Ab initio molecular dynamics study of the hydration of the formohydroxamate anion
    BIOPHYSICAL CHEMISTRY 124 (3): 222-228 DEC 1 2006
  35. Vargiu AV, Ruggerone P, Magistrato A, et al.
    Anthramycin-DNA binding explored by molecular simulations
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (48): 24687-24695 DEC 7 2006
  36. Spezia R, Duvail M, Vitorge P, et al.
    A coupled car-parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+
    JOURNAL OF PHYSICAL CHEMISTRY A 110 (48): 13081-13088 DEC 7 2006
  37. Buhl M, Kabrede H
    Acidity of uranyl(VI) hydrate studied with first-principles molecular dynamics simulations
    CHEMPHYSCHEM 7 (11): 2290-2293 NOV 13 2006
  38. Zipoli F, Bernasconi M
    Ab initio simulation of the grafting of phenylacetylene on hydrogenated surfaces of crystalline silicon catalyzed by a Lewis acid
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (46): 23403-23409 NOV 23 2006
  39. Piana S, Bilic A
    The nature of the adsorption of nucleobases on the gold [111] surface
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (46): 23467-23471 NOV 23 2006
  40. Besley NA, Doltsinis NL
    Ab initio finite-temperature electronic absorption spectrum of formamide
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2 (6): 1598-1604 NOV 14 2006
  41. Mishin Y, Lozovoi AY
    Angular-dependent interatomic potential for tantalum
    ACTA MATERIALIA 54 (19): 5013-5026 NOV 2006
  42. Pollet R, Boehme C, Marx D
    Ab initio simulations of desorption and reactivity of glycine at a water-pyrite interface at "iron-sulfur world" prebiotic conditions
    ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES 36 (4): 363-379 AUG 2006
  43. Spano E, Tabacchi G, Gamba A, et al.
    On the role of Ti(IV) as a lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of Ti-peroxo oxidizing intermediates. A first principles study
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (43): 21651-21661 NOV 2 2006
  44. Houska J, Vlcek J, Hreben S, et al.
    Effect of B and the Si/C ratio on high-temperature stability of Si-B-C-N materials
    EUROPHYSICS LETTERS 76 (3): 512-518 NOV 2006
  45. Nair NN, Schreiner E, Marx D
    Glycine at the pyrite-water interface: The role of surface defects
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (42): 13815-13826 OCT 25 2006
  46. Blumberger J, Klein ML
    Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (42): 13854-13867 OCT 25 2006
  47. Martinez M, Gaigeot MP, Borgis D, et al.
    Extracting effective normal modes from equilibrium dynamics at finite temperature
    JOURNAL OF CHEMICAL PHYSICS 125 (14): Art. No. 144106 OCT 14 2006
  48. Dyer PJ, Cummings PT
    Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
    JOURNAL OF CHEMICAL PHYSICS 125 (14): Art. No. 144519 OCT 14 2006
  49. Korlyukov AA, Pogozhikh SA, Ovchinnikov YE, et al.
    (Amidomethyl)dimethylsilanol hydrohalides: Synthesis, NMR and IR studies. Characteristic features of the electronic structure from high-resolution X-ray study and quantum chemical calculation
    JOURNAL OF ORGANOMETALLIC CHEMISTRY 691 (19): 3962-3975 SEP 15 2006
  50. Marx D
    Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations
    CHEMPHYSCHEM 7 (9): 1848-1870 SEP 11 2006
  51. Bulo RE, Allaart F, Ehlers AW, et al.
    Circumambulatory rearrangement with characteristics of a 2 : 1 covalent molecular bevel gear
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (37): 12169-12173 SEP 20 2006
  52. Morozov AY, Isaev EI, Vekilov YK
    Charge state and diffusion of hydrogen in the TiZrNi icosahedral alloy
    PHYSICS OF THE SOLID STATE 48 (9): 1625-1628 SEP 2006
  53. Kuo IFW, Mundy CJ, McGrath MJ, et al.
    Time-dependent properties of liquid water: A comparison of Car-Parrinello and Born-Oppenheimer molecular dynamics simulations
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2 (5): 1274-1281 SEP 12 2006
  54. Ayala R, Sprik M
    Ligand field effects on the aqueous Ru(III)/Ru(II) redox couple from an all-atom density functional theory perspective
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2 (5): 1403-1415 SEP 12 2006
  55. Valencia F, Romero AH, Jeschke HO, et al.
    Large-amplitude coherent phonons and inverse Stone-Wales transitions in graphitic systems with defects interacting with ultrashort laser pulses
    PHYSICAL REVIEW B 74 (7): Art. No. 075409 AUG 2006
  56. Chaudhuri S, Graetz J, Ignatov A, et al.
    Understanding the role of Ti in reversible hydrogen storage as sodium alanate: A combined experimental and density functional theoretical approach
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (35): 11404-11415 SEP 6 2006
  57. Mosey NJ, Woo TK
    Insights into the chemical behavior of zinc dialkyldithiophosphate anti-wear additives in their isomeric and decomposed forms through molecular simulation
    TRIBOLOGY INTERNATIONAL 39 (9): 979-993 SEP 2006
  58. Mosey NJ, Woo TK
    An ab initio molecular dynamics and density functional theory study of the formation of phosphate chains from metathiophosphates
    INORGANIC CHEMISTRY 45 (18): 7464-7479 SEP 4 2006
  59. Williams RW, Malhotra D
    van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD
    CHEMICAL PHYSICS 327 (1): 54-62 AUG 21 2006
  60. Larkin DY, Korlyukov AA, Pleshkova AP, et al.
    Synthesis of bifunctional tetrakis(trimethylsilyl)silane derivatives
    RUSSIAN CHEMICAL BULLETIN 55 (3): 477-483 MAR 2006
  61. Genovese L, Deutsch T, Neelov A, et al.
    Efficient solution of Poisson's equation with free boundary conditions
    JOURNAL OF CHEMICAL PHYSICS 125 (7): Art. No. 074105 AUG 21 2006
  62. Krekeler C, Hess B, Delle Site L
    Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-)
    JOURNAL OF CHEMICAL PHYSICS 125 (5): Art. No. 054305 AUG 7 2006
  63. Yazyev OV, Helm L
    O-17 nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study
    JOURNAL OF CHEMICAL PHYSICS 125 (5): Art. No. 054503 AUG 7 2006
  64. Ghiringhelli LM, Schravendijk P, Delle Site L
    Adsorption of alanine on a Ni(111) surface: A multiscale modeling oriented density functional study
    PHYSICAL REVIEW B 74 (3): Art. No. 035437 JUL 2006
  65. Goldman N, Fried LE
    First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures
    JOURNAL OF CHEMICAL PHYSICS 125 (4): Art. No. 044501 JUL 28 2006
  66. Faralli C, Pagliai M, Cardini G, et al.
    Structure and dynamics of Br- ion in liquid methanol
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (30): 14923-14928 AUG 3 2006
  67. Marinica DC, Gregoire G, Desfrancois C, et al.
    Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments
    JOURNAL OF PHYSICAL CHEMISTRY A 110 (28): 8802-8810 JUL 20 2006
  68. Di Pietro E, Pagliai M, Cardini G, et al.
    Solid-state phase transition induced by pressure in LiOH center dot H2O
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (27): 13539-13546 JUL 13 2006
  69. Man SP, Benoit DM, Buchaca E, et al.
    Synthesis, structural characterization, experimental, and computational spectrophotometric studies of 8-quinolinyloxymethyphosphonate compounds
    INORGANIC CHEMISTRY 45 (14): 5328-5337 JUL 10 2006
  70. Heuft JM, Meijer EJ
    A density functional theory based study of the microscopic structure and dynamics of aqueous HCl solutions
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8 (26): 3116-3123 2006
  71. Spiegel K, Magistrato A
    Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations
    ORGANIC & BIOMOLECULAR CHEMISTRY 4 (13): 2507-2517 2006
  72. Matsubara M, Massobrio C
    First principles study of extensive doping of C-60 with silicon
    MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS 26 (5-7): 1224-1227 Sp. Iss. SI JUL 2006
  73. Rodziewicz P, Rutkowski KS, Melikova SM, et al.
    Car-Parrinello molecular dynamics study of the blue-shifted F3CH center dot center dot center dot FCD3 system in liquid N-2
    CHEMPHYSCHEM 7 (6): 1221-1228 JUN 12 2006
  74. Cucinotta CS, Ruini A, Catellani A, et al.
    Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution
    CHEMPHYSCHEM 7 (6): 1229-1234 JUN 12 2006
  75. Bernasconi L, Baerends EJ, Sprik M
    Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: A comparative study of the electronic structure of aqueous Mg and Zn dications
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (23): 11444-11453 JUN 15 2006
  76. Leung K, Rempe SB
    Ab initio rigid water: Effect on water structure, ion hydration, and thermodynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8 (18): 2153-2162 MAY 14 2006
  77. Vidossich P, Piana S, Miani A, et al.
    Deuterium isotope effects in A : T and A : U base pairs: A computational NMR study
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (22): 7215-7221 JUN 7 2006
  78. Iannuzzi M
    Proton transfer in imidazole-based molecular crystals
    JOURNAL OF CHEMICAL PHYSICS 124 (20): Art. No. 204710 MAY 28 2006
  79. Rousseau R, De Renzi V, Mazzarello R, et al.
    Interfacial electrostatics of self-assembled monolayers of alkane thiolates on Au(111): Work function modification and molecular level alignments
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (22): 10862-10872 JUN 8 2006
  80. Hakkinen H, Walter M, Gronbeck H
    Divide and protect: Capping gold nanoclusters with molecular gold-thiolate rings
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (20): 9927-9931 MAY 25 2006
  81. Cavalleri M, Naslund LA, Edwards DC, et al.
    The local structure of protonated water from x-ray absorption and density functional theory
    JOURNAL OF CHEMICAL PHYSICS 124 (19): Art. No. 194508 MAY 21 2006
  82. Cavalleri M, Naslund LA, Edwards DC, et al.
    The local structure of protonated water from x-ray absorption and density functional theory
    JOURNAL OF CHEMICAL PHYSICS 124 (19): Art. No. 194508 MAY 21 2006
  83. Buhl M, Kabrede H, Diss R, et al.
    Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128 (19): 6357-6368 MAY 17 2006
  84. Lyssenko KA, Korlyukov AA, Golovanov DG, et al.
    Estimation of the barrier to rotation of benzene in the (eta(6)-C6H6)(2)Cr crystal via topological analysis of the electron density distribution function
    JOURNAL OF PHYSICAL CHEMISTRY A 110 (20): 6545-6551 MAY 25 2006
  85. Yoo S, Zeng XC
    Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge-21-Ge-29
    JOURNAL OF CHEMICAL PHYSICS 124 (18): Art. No. 184309 MAY 14 2006
  86. Blumberger J, Ensing B, Klein ML
    Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (18): 2893-2897 2006
  87. Boero M, Oshiyama A, Silvestrelli PL, et al.
    First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation
    PHYSICA B-CONDENSED MATTER 376: 945-949 APR 1 2006
  88. Pietrucci F, Bernasconi M, Di Valentin C, et al.
    EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations
    PHYSICAL REVIEW B 73 (13): Art. No. 134112 APR 2006
  89. Di Valentin C, Pacchioni G, Bernasconi M
    Ab initio molecular dynamics simulation of NO reactivity on the CaO(001) surface
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (16): 8357-8362 APR 27 2006
  90. Yoo S, Shao N, Koehler C, et al.
    Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si-31-Si-40 and Si-45
    JOURNAL OF CHEMICAL PHYSICS 124 (16): Art. No. 164311 APR 28 2006
  91. Spezia R, Tournois G, Tortajada J, et al.
    Toward a DFT-based molecular dynamics description of Co(II) binding in sulfur-rich peptides
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8 (17): 2040-2050 2006
  92. Akola J, Jones RO
    Density functional calculations of ATP systems. 1. Crystalline ATP hydrates and related molecules
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (15): 8110-8120 APR 20 2006
  93. Akola J, Jones RO
    Density functional calculations of ATP systems. 2. ATP hydrolysis at the active site of actin
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (15): 8121-8129 APR 20 2006
  94. Yazyev OV, Pasquarello A
    Origin of fine structure in Si 2p photoelectron spectra at silicon surfaces and interfaces
    PHYSICAL REVIEW LETTERS 96 (15): Art. No. 157601 APR 21 2006
  95. Mundy CJ, Kuo IFW
    First-principles approaches to the structure and reactivity of atmospherically relevant aqueous interfaces
    CHEMICAL REVIEWS 106 (4): 1282-1304 APR 2006
  96. Rovira C, Alfonso-Prieto M, Biarnes X, et al.
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  97. Chan CK, Kim EG, Bredas JL, et al.
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  98. Tavernelli I
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  99. Ivanov I, Chen B, Raugei S, et al.
    Relative pK(a) values from first-principles molecular dynamics: The case of histidine deprotonation
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (12): 6365-6371 MAR 30 2006
  100. Akola J, Rytkonen K, Manninen M
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (11): 5186-5190 MAR 23 2006
  101. Pignedoli C, Curioni A , Andreoni W
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  102. Callegari A, Jamison P, Neumayer D, Curioni A, Pignedoli C and Andreoni W
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  103. Ferrara P, Curioni A, Vangrevelinghe E, et al.
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  104. Fischer D, Curioni A, Billeter S and W. Andreoni
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    APPLIED PHYSICS LETTERS 88 (1): Art. No. 012101 JAN 2 2006
  105. I. Bako, J. Hutter, G. Palinkas
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    JOURNAL OF PHYSICAL CHEMISTRY A 110 2188-2194 (2006)
  106. Blumberger J, Sprik M
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    THEORETICAL CHEMISTRY ACCOUNTS 115 (2-3): 113-126 MAR 2006
  107. Rodriguez-Fortea A, Iannuzzi M, Parrinello M
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3477-3484 MAR 2 2006
  108. Pophristic V, Vemparala S, Ivanov I, Liu ZW, Klein ML, DeGrado WF
    Controlling the shape and flexibility of arylamides: A combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3517-3526 MAR 2 2006
  109. Magistrato A, Ruggerone P, Spiegel K, Carloni P, Reedijk J
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3604-3613 MAR 2 2006
  110. Todorova T, Seitsonen AP, Hutter J, Kuo IFW, Mundy CJ
    Molecular dynamics simulation of liquid water: Hybrid density functionals
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3685-3691 MAR 2 2006
  111. Morrone JA, Hasllinger KE, Tuckerman ME
    Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3712-3720 MAR 2 2006
  112. Kuo IFW, Mundy CJ, Eggimann BL, et al.
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3738-3746 MAR 2 2006
  113. Raugei S, Carloni P
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3747-3758 MAR 2 2006
  114. Saharay M, Balasubramanian S
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3782-3790 MAR 2 2006
  115. Amira S, Spangberg D, Hermansson K
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    JOURNAL OF CHEMICAL PHYSICS 124 (10): Art. No. 104501 MAR 14 2006
  116. Gronbeck H, Broqvist P, Panas I
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  117. Padma KP, Marx D
    Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8 (5): 573-586 FEB 7 2006
  118. Lee JG, Asciutto E, Babin V, Sagui C, Darden T, Roland C
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    JOURNAL OF PHYSICAL CHEMISTRY B 110 (5): 2325-2331 FEB 9 2006
  119. Yoo S, Zeng XC
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    JOURNAL OF CHEMICAL PHYSICS 124 (5): Art. No. 054304 FEB 7 2006
  120. Blumberger J, Tavemelli I, Klein ML, Sprik M
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    JOURNAL OF CHEMICAL PHYSICS 124 (6): Art. No. 064507 FEB 14 2006
  121. Vidossich P, Carloni P
    Binding of phosphinate and phosphonate inhibitors to aspartic proteases: A first-principles study
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (3): 1437-1442 JAN 26 2006
  122. Gaudry E, Sainctavit P, Juillot F, Bondioli F, Ohresser P, Letard I
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    PHYSICS AND CHEMISTRY OF MINERALS 32 (10): 710-720 JAN 2006
  123. Pagliai M, Iannuzzi M, Cardini G, Parrinello M, Schettino V
    Lithium hydroxide phase transition under high pressure: An ab initio molecular dynamics study
    CHEMPHYSCHEM 7 (1): 141-147 JAN 16 2006
  124. Bhargava BL, Balasubramanian S
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    CHEMICAL PHYSICS LETTERS 417 (4-6): 486-491 JAN 10 2006
  125. Vrcek V, Buhl M
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    ORGANOMETALLICS 25 (2): 358-367 JAN 16 2006
  126. Oleg V. Yazyev and Alfredo Pasquarello
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    Phys. Rev. Lett. 96, 157601 (2006)
  127. Oleg V. Yazyev and Lothar Helm
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    Theor. Chem. Acc. 115, 190-195 (2006)
2005     index
  1. DA da Silva Filho, EG Kim, and JL Brédas
    Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy
    ADVANCED MATERIALS 17, 1072-1076 2005
  2. Sebastiani D, Delle Site L
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  3. Schmidt J, Sebastiani D
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    JOURNAL OF CHEMICAL PHYSICS, 123 (7): Art. No. 074501 AUG 15 2005
  4. von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D
    Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
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  5. Sebastiani D
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    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 229: U801-U801 294-COMP Part 1 MAR 13 2005
  6. von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D
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    7. Sebastiani D
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  7. H. Gronbeck, P. Broqvist
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    PHYS. REV. B (7): Art. No. 073408 Feb 15 2005
  8. Almasi G, Bhanot G, Chen D, A. Curioni et al.
    Early experience with scientific applications on the Blue Gene/L supercomputer
    LECTURE NOTES IN COMPUTER SCIENCE 3648: 560-570 2005
  9. Hutter J, Curioni A
    Car-Parrinello molecular dynamics on massively parallel computers
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  10. Pignedoli CA, Curioni A, Andreoni W
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    CHEMPHYSCHEM 6 (9): 1795-1799 SEP 5 2005
  11. Ashworth M, Bush IJ, Guest MF, A. Curioni et al.
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  12. Hutter J, Curioni A
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    PARALLEL COMPUTING 31 (1): 1-17 JAN 2005
  13. Ribas-Arino J, Curioni A, Andreoni W, Novoa J
    Broken inter-C-60 bonds as the cause of magnetism in polymeric C-60: A density functional study using C-60 dimers
    JOURNAL OF PHYSICAL CHEMISTRY A 109 (23): 4979-4982 JUN 16 2005
  14. Shevlin SA, Curioni A, Andreoni W
    Ab initio design of high-k dielectrics: LaxY1-xAlO3
    PHYSICAL REVIEW LETTERS 94 (14): Art. No. 146401 APR 15 2005
  15. Billeter SR, Curioni A
    Calculation of nonadiabatic couplings in density-functional theory
    JOURNAL OF CHEMICAL PHYSICS 122 (3): Art. No. 034105 JAN 15 2005
  16. J. Hutter, M. Iannuzzi
    CPMD: Car-Parrinello molecular dynamics
    Z. fuer Kristallographie 220 549-551 (2005)
  17. M. Sulpizi, U. F. Roerig, J. Hutter, U. Rothlisberger
    Optical properties of molecules in solution via hybrid TDDFT/MM simulations,
    Int. J. Quant. Chem. 101, 671-682 (2005)
  18. B. Kirchner, M. Reiher, A. Hille, J. Hutter, B.A. Hess
    Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes
    Chem. Eur. J. 11, 574-583 (2005)
  19. Larkin DY, Korlyukov AA, Matukhina EV, Buzin MI, Chernyavskaya NA, Antipin MY, Chernyavskii AI
    Bifunctional decamethylcyclohexasilanes X2Si6Me10 (X = Cl, H, or OH): molecular and crystal structures and mesomorphic properties
    RUSSIAN CHEMICAL BULLETIN, 54 (7): 1612-1622 JUL 2005
  20. Los JH, Ghiringhelli LM, Meijer EJ, Fasolino A
    Improved long-range reactive bond-order potential for carbon. I. Construction
    PHYSICAL REVIEW B, 72 (21): Art. No. 214102 DEC 2005
  21. Hayami W, Tanaka T, Otani S
    Theoretical study of the stability of lithium atoms in alpha-rhombohedral boron
    JOURNAL OF PHYSICAL CHEMISTRY A 109 (51): 11975-11979 DEC 29 2005
  22. Qian XH, Ding SY, Nimlos MR, et al.
    Atomic and electronic structures of molecular crystalline cellulose I beta: A first-principles investigation
    MACROMOLECULES 38 (25): 10580-10589 DEC 13 2005
  23. Shpakov V, Gotte A, Baudin M, et al.
    MgO(001) surface phonons from ab initio calculations
    PHYSICAL REVIEW B 72 (19): doi:10.1103/PhysRevB72.195427 NOV 2005
  24. Asher JR, Doltsinis NL, Kaupp M
    Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion
    MAGNETIC RESONANCE IN CHEMISTRY 43: S237-S247 Sp. Iss. SI NOV 2005
  25. Bankura A, Chandra A
    Hydration and translocation of an excess proton in water clusters: An ab initio molecular dynamics study
    PRAMANA-JOURNAL OF PHYSICS 65 (4): 763-768 Sp. Iss. SI OCT 2005
  26. Du AJ, Smith SC
    Van der Waals-corrected density functional theory: benchmarking for hydrogen-nanotube and nanotube-nanotube interactions
    NANOTECHNOLOGY 16 (10): 2118-2123 OCT 2005
  27. Yoo S, Zeng XC
    Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si-15 to Si-20
    JOURNAL OF CHEMICAL PHYSICS 123 (16): Art. No. 164303 OCT 22 2005
  28. Mosey NJ, Woo TK
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    INORGANIC CHEMISTRY 44 (21): 7274-7276 OCT 17 2005
  29. Lupton EM, Nonnenberg C, Frank I, et al.
    Stretching siloxanes: An ab initio molecular dynamics study
    CHEMICAL PHYSICS LETTERS 414 (1-3): 132-137 OCT 3 2005
  30. Raynaud C, Maron L, Jolibois F, et al.
    Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties
    CHEMICAL PHYSICS LETTERS 414 (1-3): 161-165 OCT 3 2005
  31. Buhl M, Diss R, Wipff G
    Coordination environment of aqueous uranyl(VI) ion
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127 (39): 13506-13507 OCT 5 2005
  32. Buhl M, Chaumont A, Schurhammer R, et al.
    Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (39): 18591-18599 OCT 6 2005
  33. Alagona G, Campanile S, Ghio C, et al.
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    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 729 (1-2): 131-139 SEP 16 2005
  34. Krack M
    Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
    THEORETICAL CHEMISTRY ACCOUNTS 114 (1-3): 145-152 SEP 2005
  35. Dilman AD, Arkhipov DE, Korlyukov AA, et al.
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    JOURNAL OF ORGANOMETALLIC CHEMISTRY 690 (16): 3680-3689 AUG 15 2005
  36. Qian XH, Nimlos MR, Davis M, et al.
    Ab initio molecular dynamics simulations of beta-D-glucose and beta-D-xylose degradation mechanisms in acidic aqueous solution
    CARBOHYDRATE RESEARCH 340 (14): 2319-2327 OCT 17 2005
  37. Ceccarelli M, Mercuri F, Passerone D, et al.
    The microscopic switching mechanism of a [2]catenane
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (36): 17094-17099 SEP 15 2005
  38. Gaigeot MP, Vuilleumier R, Sprik M, et al.
    Infrared spectroscopy of N-methylacetamide revisited by ab initio molecular dynamics simulations
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1 (5): 772-789 SEP-OCT 2005
  39. Boero M, Tateno M, Terakura K, et al.
    Double-metal-ion/single-metal-ion mechanisms of the cleavage reaction of ribozymes: First-principles molecular dynamics simulations of a fully hydrated model system
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1 (5): 925-934 SEP-OCT 2005
  40. Hunt P, Sprik M
    On the position of the highest occupied molecular orbital in aqueous solutions of simple ions
    CHEMPHYSCHEM 6 (9): 1805-1808 SEP 5 2005
  41. Rovira C
    Structure, protonation state and dynamics of catalase compound II
    CHEMPHYSCHEM 6 (9): 1820-1826 SEP 5 2005
  42. Rohrig UF, Guidoni L, Rothlisberger U
    Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore
    CHEMPHYSCHEM 6 (9): 1836-1847 SEP 5 2005
  43. Schravendijk P, van der Vegt N, Delle Site L, et al.
    Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water
    CHEMPHYSCHEM 6 (9): 1866-1871 SEP 5 2005
  44. Sillanpaa A, Laasonen K
    Car-Parrinello molecular dynamics study of DCI hydrate crystals
    CHEMPHYSCHEM 6 (9): 1879-1883 SEP 5 2005
  45. McGrath MJ, Siepmann JJ, Kuo IFW, et al.
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    CHEMPHYSCHEM 6 (9): 1894-1901 SEP 5 2005
  46. Fois E, Gamba A, Medici C, et al.
    Intermolecular electronic excitation transfer in a confined space: A first-principles study
    CHEMPHYSCHEM 6 (9): 1917-1922 SEP 5 2005
  47. Grimm S, Brauchle C, Frank I
    Light-driven unidirectional rotation in a molecule: ROKS simulation
    CHEMPHYSCHEM 6 (9): 1943-1947 SEP 5 2005
  48. Chelli R, Righini R, Califano S
    Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (35): 17006-17013 SEP 8 2005
  49. Grigoleit S, Buhl M
    Computational Co-59 NMR spectroscopy: Beyond static molecules
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1 (2): 181-193 MAR-APR 2005
  50. Asciutto E, Sagui C
    Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions
    JOURNAL OF PHYSICAL CHEMISTRY A 109 (34): 7682-7687 SEP 1 2005
  51. Tabacchi G, Hutter J, Mundy CJ
    A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations
    JOURNAL OF CHEMICAL PHYSICS 123 (7): Art. No. 074108 AUG 15 2005
  52. Buhl M
    Molecular dynamics of a vanadate-dipeptide complex in aqueous solution
    INORGANIC CHEMISTRY 44 (18): 6277-6283 SEP 5 2005
  53. Koteski V, Cekic B, Novakovic N, et al.
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    MATERIALS SCIENCE FORUM 494: 79-82 2005
  54. Koteski V, Cekic B, Novakovic N, et al.
    Lowest energy structures and electronic properties of small molybdenum clusters
    MATERIALS SCIENCE FORUM 494: 79-82 2005
  55. Amira S, Spangberg D, Hermansson K
    Distorted five-fold coordination of Cu2+ (aq) from a Car-Parrinello molecular dynamics simulation
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (15): 2874-2880 2005
  56. Wilson HF, Marks NA, McKenzie DR
    Defect-induced dimer pinning on the Si(001) surface
    SURFACE SCIENCE 587 (3): 185-192 AUG 10 2005
  57. Asvany O, Kumar P, Redlich B, et al.
    Understanding the infrared spectrum of bare CH5+
    SCIENCE 309 (5738): 1219-1222 AUG 19 2005
  58. Broqvist P, Panas I, Gronbeck H
    The nature of NOx species on BaO(100): An ab initio molecular dynamics study
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (32): 15410-15416 AUG 18 2005
  59. Wang YX, Balbuena PB
    Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O)(+)(H2O)(2): Direct or series pathway?
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (31): 14896-14907 AUG 11 2005
  60. Ramalho TC, Taft CA
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    JOURNAL OF CHEMICAL PHYSICS 123 (5): Art. No. 054319 AUG 1 2005
  61. Goedecker S, Hellmann W, Lenosky T
    Global minimum determination of the Born-Oppenheimer surface within density functional theory
    PHYSICAL REVIEW LETTERS 95 (5): Art. No. 055501 JUL 29 2005
  62. Izvekov S, Voth GA
    Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
    JOURNAL OF CHEMICAL PHYSICS 123 (4): Art. No. 044505 JUL 22 2005
  63. Amira S, Spangberg D, Zelin V, et al.
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    JOURNAL OF PHYSICAL CHEMISTRY B 109 (29): 14235-14242 JUL 28 2005
  64. Fortini A, Mazzola M, Mina A, et al.
    The role of quantal fluctuations in the optical response of small metal clusters
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 38 (11): 1581-1589 JUN 14 2005
  65. Lo CS, Radhakrishnan R, Trout BL
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  66. Benoit DM, Coumbarides GS, Dingjan M, et al.
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    CRYSTENGCOMM 7: 454-457 JUL 6 2005
  67. Bernasconi L, Sprik M
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    JOURNAL OF PHYSICAL CHEMISTRY B 109 (24): 12222-12226 JUN 23 2005
  68. Tateyama Y, Blumberger J, Sprik M, et al.
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  69. Piscanec S, Mauri F, Ferrari AC, et al.
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  70. Odelius M, Ogasawara H, Nordlund D, et al.
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    PHYSICAL REVIEW LETTERS 94 (22): Art. No. 227401 JUN 10 2005
  71. Goldman N, Fried LE, Kuo IFW, et al.
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    PHYSICAL REVIEW LETTERS 94 (21): Art. No. 217801 JUN 3 2005
  72. Lyssenko KA, Korlyukov AA, Antipin MY
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  73. Klahn M, Schlitter J, Gerwert K
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  74. Bulusu S, Yoo S, Zeng XC
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    JOURNAL OF CHEMICAL PHYSICS 122 (16): Art. No. 164305 APR 22 2005
  75. Leung K, Rempe SB
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  76. Ghiringhelli LM, Meijer EJ
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  77. Handgraaf JW, Reek JNH, Bellarosa L, et al.
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  78. Reinhardt S, Marian CM
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  79. Reinhardt S, Marian CM
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  80. Yazyev OV, Tavernelli I, Helm L, et al.
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  81. Buhl M, Grigoleit S
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  82. Dorcier A, Dyson PJ, Gossens C, et al.
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  83. Stubbs JM, Marx D
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  84. Gervasio FL, Laio A, Parrinello M, et al.
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    PHYSICAL REVIEW LETTERS 94 (15): Art. No. 158103 APR 22 2005
  85. Tavernelli I, Rohrig UF, Rothlisberger U
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  86. Doltsinis NL, Kosov DS
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  87. Goncharov AF, Goldman N, Fried LE, et al.
    Dynamic ionization of water under extreme conditions
    PHYSICAL REVIEW LETTERS 94 (12): Art. No. 125508 APR 1 2005
  88. Pagliai M, Cardini G, Schettino V
    Solvation dynamics of Li+ and Cl- ions in liquid methanol
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (15): 7475-7481 APR 21 2005
  89. Benoit M, Profeta M, Mauri F, et al.
    First-principles calculation of the O-17 NMR parameters of a calcium aluminosilicate glass
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (13): 6052-6060 APR 7 2005
  90. Izvekov S, Voth GA
    Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (14): 6573-6586 APR 14 2005
  91. Ensing B, Laio A, Parrinello M, et al.
    A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (14): 6676-6687 APR 14 2005
  92. Blumberger J, Sprik M
    Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: The Marcus perspective
    JOURNAL OF PHYSICAL CHEMISTRY B 109 (14): 6793-6804 APR 14 2005
  93. Donadio D, Bernasconi M
    Ab initio simulation of photoinduced transformation of small rings in amorphous silica
    PHYSICAL REVIEW B 71 (7): Art. No. 073307 FEB 2005
  94. Ivanov I, Klein ML
    Dynamical flexibility and proton transfer in the arginase active site probed by ab initio molecular dynamics
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127 (11): 4010-4020 MAR 23 2005
  95. McBride WE, McKenzie DR, McCulloch DG, et al.
    Dark field microscopy for diffraction analysis of amorphous carbon solids
    JOURNAL OF NON-CRYSTALLINE SOLIDS 351 (5): 413-417 MAR 1 2005
  96. Frank I, Hammerl A, Klapotke TM, et al.
    Processes during the hypergolic ignition between monomethylhydrazine (MMH) and dinitrogen tetroxide (N2O4) in rocket engines
    PROPELLANTS EXPLOSIVES PYROTECHNICS 30 (1): 44-52 FEB 2005
  97. Heuft JM, Meijer EJ
    Density functional theory based molecular-dynamics study of aqueous fluoride solvation
    JOURNAL OF CHEMICAL PHYSICS 122 (9): Art. No. 094501 MAR 1 2005
  98. Yoo SH, Zeng XC
    Motif transition in growth patterns of small to medium-sized silicon clusters
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44 (10): 1491-1494 2005
  99. Bonapasta AA, Filippone F
    Photocatalytic reduction of oxygen molecules at the (100) TiO2 anatase surface
    SURFACE SCIENCE 577 (1): 59-68 FEB 20 2005
  100. Delle Site L, Leon S, Kremer K
    Specific interaction of polymers with surface defects: structure formation of polycarbonate on nickel
    JOURNAL OF PHYSICS-CONDENSED MATTER 17 (4): L53-L60 FEB 2 2005
  101. Cai ZL, Reimers JR
    First singlet (n,pi) excited state of hydrogen-bonded complexes between water and pyrimidine
    JOURNAL OF PHYSICAL CHEMISTRY A 109 (8): 1576-1586 MAR 3 2005
  102. Chelli R, Pagliai M, Procacci P, et al.
    Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer
    JOURNAL OF CHEMICAL PHYSICS 122 (7): Art. No. 074504 FEB 15 2005
  103. Markwick PRL, Doltsinis NL, Marx D
    Targeted Car-Parrinello molecular dynamics: Elucidating double proton transfer in formic acid dimer
    JOURNAL OF CHEMICAL PHYSICS 122 (5): Art. No. 054112 FEB 1 2005
  104. Van Speybroeck V, Pauwels E, Stevens F, et al.
    Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 101 (6): 761-769 FEB 20 2005
  105. Kiran B, Bulusu S, Zhai HJ, et al.
    Planar-to-tubular structural transition in boron clusters: B-20 as the embryo of single-walled boron nanotubes
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 102 (4): 961-964 JAN 25 2005
  106. Spezia R, Coudert FX, Boutin A
    Theoretical study of neutral dipolar atom in water: Structure, spectroscopy and formation of an excitonic state
    MODERN PHYSICS LETTERS B 18 (26-27): 1327-1345 NOV 20 2004
  107. Ramalho TC, Buhl M
    Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers
    MAGNETIC RESONANCE IN CHEMISTRY 43 (2): 139-146 FEB 2005
  108. Khalack JM, Lyubartsev AP
    Solvation structure of hydroxyl radical by Car-Parrinello molecular dynamics
    JOURNAL OF PHYSICAL CHEMISTRY A 109 (2): 378-386 JAN 20 2005
  109. Stevens F, Van Speybroeck V, Pauwels E, et al.
    Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (2): 240-249 2005
  110. Vener MV, Sauer J
    Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4-
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (2): 258-263 2005
  111. C. Tuma, J. Sauer
    Protonated Isobutene in Zeolites: tert-Butyl Cation or Alkoxide?
    Angew. Chem. Int. Ed. (44), 4769 2005
2004     index
  1. von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D
    Optimization of effective atom centered potentials for London dispersion forces in density functional theory
    PHYSICAL REVIEW LETTERS, 93 (15): Art. No. 153004 OCT 8 2004
  2. Delle Site L, Sebastiani D
    Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study
    PHYSICAL REVIEW B, 70 (11): Art. No. 115401 SEP 2004
  3. Hoffmann A, Sebastiani D, Sugiono E, Yun S, Kim KS, Spiess HW, Schnell I
    Solvent molecules trapped in supramolecular organic nanotubes: a combined solid-state NMR and DFT study
    CHEMICAL PHYSICS LETTERS, 388 (1-3): 164-169 APR 11 2004
  4. Sebastiani D, Rothlisberger U
    Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations
    JOURNAL OF PHYSICAL CHEMISTRY B, 108 (9): 2807-2815 MAR 4 2004
  5. H. Gronbeck
    CO bonded to Pt: Effects of Semi-core polarization
    SURF. SCI. 559 (2-3): 214-222 June 20 2004
  6. Fischer, D Curioni, A Billeter, SR Andreoni W
    Effects of Nitridation on the Characteristics of Silicon Dioxide: Dielectric and Structural Properties from ab initio Calculations
    Phys. Rev. Lett. 92: 236405 2004
  7. Almasi, G Chatterjee, S Gara, A Gunnels, J Gupta, M Henning A, Moreira, J Walkup, B Curioni, A Archer, C Bachega, L
    Unlocking the Performance of the Blue Gene/L Supercomputer
    IEEE Comp. Soc. 57 2004
  8. Raugei S, Cascella M, Carloni P
    A proficient enzyme: Insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (48): 15730-15737 DEC 8 2004
  9. Pohlmann M, Benoit M, Kob W
    First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
    PHYSICAL REVIEW B 70 (18): Art. No. 184209 NOV 2004
  10. Schmitz M, Tavan P
    Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application
    JOURNAL OF CHEMICAL PHYSICS 121 (24): 12233-12246 DEC 22 2004
  11. Kirchner B, Sebastiani D
    Visualizing degrees of aromaticity for different barbaralane systems
    JOURNAL OF PHYSICAL CHEMISTRY A 108 (52): 11728-11732 DEC 30 2004
  12. L. Bernasconi, M. Sprik and J. Hutter
    Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems,
    Chem. Phys. Lett. 394, 141-146 (2004)
  13. Maurer P, Magistrato A, Rothlisberger U
    Theoretical studies of the reductive C-S bond cleavage in complexes of the form [M(9S3)(2)](2+) (M = Re, Tc, and Ru; 9S3=1,4,7-trithiacyclononane)
    JOURNAL OF PHYSICAL CHEMISTRY A 108 (52): 11494-11499 DEC 30 2004
  14. Pauwels E, Van Speybroeck V, Waroquier M
    Evaluation of different model space approaches based on DFT to examine the EPR parameters of a radiation-induced radical in solid-state alpha-glycine
    JOURNAL OF PHYSICAL CHEMISTRY A 108 (51): 11321-11332 DEC 23 2004
  15. Spezia R, Coudert FX, Boutin A
    Theoretical study of neutral dipolar atom in water: Structure, spectroscopy and formation of an excitonic state
    MODERN PHYSICS LETTERS B 18 (26-27): 1327-1345 NOV 20 2004
  16. Ramaniah, L M Boero M Laghate, M
    Tantalum-fullerene Clusters: A First Principles Study of Static Properties and Dynamical Behaviour
    Phys. Rev. B 70: 35411 2004
  17. Reich, A Panthofer, M Modrow, H Wedig, U Jansen, M
    The structure of Ba@C-74
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(44): 14428-14434 2004
  18. Cavalleri, M Odelius, M Nilsson, A Pettersson, LGM
    X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
    JOURNAL OF CHEMICAL PHYSICS 12(20): 10065-10075 2004
  19. Handgraaf, JW Meijer, EJ Gaigeot, MP
    Density-functional theory-based molecular simulation study of liquid methanol
    JOURNAL OF CHEMICAL PHYSICS 121(20): 10111-10119 2004
  20. Yoo, S Zhao, JJ Wang, JL Zeng, XC
    Endohedral silicon fullerenes Si-N (27 <= N <= 39)
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(42): 13845-13849 2004
  21. Raugei, S Klein, ML
    On the quantum nature of an excess proton in liquid hydrogen fluoride
    CHEMPHYSCHEM 5(10): 1269-1576 2004
  22. Grigoleit, S Buhl, M
    Thermal effects and vibrational corrections to transition metal NMR chemical shifts
    CHEMISTRY-A EUROPEAN JOURNAL 10(21): 5541-5552 2004
  23. Doerksen, RJBin, CLiu, DHTew, GNDeGrado, WFKlein, ML
    Controlling the conformation of arylamides: Computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers
    CHEMISTRY-A EUROPEAN JOURNAL 10(20): 5008-5016 2004
  24. Gervasio, FL Laio, A Iannuzzi, M Parrinello, M
    Influence of DNA structure on the reactivity of the guanine radical cation
    CHEMISTRY-A EUROPEAN JOURNAL 10(19): 4846-4852 2004
  25. Krumper, JR Gerisch, M Magistrato, A Rothlisberger, U Bergman, RG Tilley, TD
    Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of Rhodium(III):Experimental evidence and theoretical support for an eta 1-arenestructure
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(39): 12492-12502 2004
  26. Saharay, M Balasubramanian, S
    Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide
    CHEMPHYSCHEM 5(9): 1442-1445 2004
  27. Brena, B Nordlund, D Odelius, M Ogasawara, H Nilsson, a Pettersson, LGM
    Ultrafast molecular dissociation of water in ice
    PHYSICAL REVIEW LETTERS 93(14): 1248302 2004
  28. Majumder, C Kulshreshtha, SK
    Stable fcc cage of III-IV mixed clusters with large energy gaps:
    Predictions based on ab initio molecular dynamics simulations
    PHYSICAL REVIEW B 70(12): 125416 2004
  29. Konopka, M Rousseau, R Stich, I Marx, D
    Detaching thiolates from copper and gold clusters: Which bonds to break?
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(38): 12103-12111 2004
  30. Nonnenberg, C Frank, I Klapotke, TM
    Ultrafast cold reactions in the bipropellant monomethylhydrazine/nitrogen tetroxide: CPMD simulations
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43(35): 4585-4589 2004
  31. Schautz, F Buda, F Filippi, C
    Excitations in photoactive molecules from quantum Monte Carlo
    JOURNAL OF CHEMICAL PHYSICS 121(12): 5836-5844 2004
  32. Houk, KN Tantillo, DJ Stanton, C Hu, YF
    What have theory and crystallography revealed about the mechanism of catalysis by orotidine monophosphate decarboxylase?
    OROTIDINE MONOPHOSPHATE DECARBOXYLASE: MECHANISTIC DIALOGUE TOPICS IN CURRENT CHEMISTRY 238(1): 22 2004
  33. Kirchner, B Hutter, J
    Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
    JOURNAL OF CHEMICAL PHYSICS 121(11): 5133-5142 2004
  34. Lo, C Trout, BL
    Density-functional theory characterization of acid sites in chabazite
    JOURNAL OF CATALYSIS 227(1): 77-89 2004
  35. Touw, SIE de Groot, HJM Buda, F
    Ab initio modeling of the spatial, electronic, and vibrational
    structure of Schiff base models for visual photoreceptors
    JOURNAL OF PHYSICAL CHEMISTRY B 108(35): 12560-13572 2004
  36. Kuo, IFW Mundy, CJ McGrath, MJ Siepmann, JI VandeVondele, J Sprik, M Hutter, J Chen, B Klein, ML Mohamed, F Krack, M Parrinello, M
    Liquid water from first principles: Investigation of different sampling approaches
    JOURNAL OF PHYSICAL CHEMISTRY B 108(34): 12990-12998 2004
    Asher, JR Doltsinis, NL Kaupp, M
    Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: Effects of regular and "T-stacked" hydrogen bonds
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(31): 9854-9861 2004
  37. M. Reiher, B. Kirchner, J. Hutter, D. Sellmann and B.A. Hess
    A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes
    Chem. Eur. J. 10, 4443-4453 (2004)
  38. Kirchner, B Hutter, JR Kuo, IFW Mundy, CJ
    Hydrophobic hydration from Car-Parrinello simulations
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B 18(14): 1951-1962 2004
  39. Pradip Rai, B Sathish, P Krishnamurty, S
    Rational design of dispersants for colloidal processing of barium titanate suspensions by molecular modeling
    FERROELECTRICS 306: 195-208 2004
  40. Mugnai, M Cardini, G Schettino, V
    Charge separation and polymerization of hydrocarbons at an ultrahigh pressure
    PHYSICAL REVIEW B 70(2): 020101 2004
  41. Piana, S Bucher, D Carloni, P Rothlisberger, U
    Reaction mechanism of HIV-1 protease by hybrid Car-Parrinello/classical MD simulations
    JOURNAL OF PHYSICAL CHEMISTRY B 108(30): 11139-11149 2004
  42. Klahn, M Mathias, G Kotting, C Nonella, M Schlitter, J Gerwert, K Tavan, P
    IR spectra of phosphate ions in aqueous solution: Predictions of a DFT/MM approach compared with observations
    JOURNAL OF PHYSICAL CHEMISTRY A 108(29): 6186-6194 2004
  43. Fois, E Gamba, A Spano, E
    Competition between water and hydrogen peroxide at Ti center in Titanium zeolites. An ab initio study
    JOURNAL OF PHYSICAL CHEMISTRY B 108(28): 9557-9560 2004
  44. Odelius, M Kadi, M Davidsson, J Tarnovsky, AN
    Photodissociation of diiodomethane in acetonitrile solution and
    fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations
    JOURNAL OF CHEMICAL PHYSICS 121(5): 2208-2214 2004
  45. Langer, H Doltsinis, NL
    Nonradiative decay of photoexcited methylated guanine
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 10(6): 2742-2748 2004
  46. Rytkonen, K Akola, J Manninen, M
    Sodium atoms and clusters on graphite by density functional theory
    PHYSICAL REVIEW B 69(20): 205404 2004
  47. Gaigeot, MP Sprik, M
    Ab initio molecular dynamics study of uracil in aqueous solution
    JOURNAL OF PHYSICAL CHEMISTRY B 108(22): 7458-7467 2004
  48. Musiani, F Carloni, P Ciurli, S
    The asn 38-cys 84 H-bond in plastocyanin
    JOURNAL OF PHYSICAL CHEMISTRY B 108(22): 7495-7499 2004
  49. Izvekov, S Parrinello, M Burnham, CJ
    Voth, GA
    Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
    JOURNAL OF CHEMICAL PHYSICS 120(23): 10896-10913 2004
  50. Boero, M Ikeshoji, T Liew, CC Terakura, K Parrinello, M
    Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(20): 6280-6286 2004
  51. Gleich, D Hutter, J
    Computational approaches to activity in rhodium-catalysed hydroformylation
    CHEMISTRY-A EUROPEAN JOURNAL 10(10):2435-2444 2004
  52. Brazdova, V Ganduglia-Pirovano, MV Sauer, J
    Periodic density functional study on structural and vibrational
    properties of vanadium oxide aggregates
    PHYSICAL REVIEW B 69(16): 165420 2004
  53. Rousseau, R Kleinschmidt, V Schmitt, UW Marx, D
    Modeling protonated water networks in bacteriorhodopsin
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(8): 1848-1859 2004
  54. Saharay, M Balasubramanian, S
    Ab initio molecular-dynamics study of supercritical carbon dioxide
    JOURNAL OF CHEMICAL PHYSICS 120(20): 9694-9702 2004
  55. Lo, C Giurumescu, CA Radhakrishnan, R Trout, BL
    Methanol coupling in the zeolite chabazite studied via Car-Parrinello molecular dynamics
    MOLECULAR PHYSICS 102(3): 281-288 2004
  56. Wu, YD Mundy, CJ Colvin, ME Car, R
    On the mechanisms of OH radical induced DNA-base damage: A comparative quantum chemical and Car-Parrinello molecular dynamics study
    JOURNAL OF PHYSICAL CHEMISTRY A 108(15): 2922-2929 2004
  57. Majumder, C Kulshreshtha, SK
    Influence of Al substitution on the atomic and electronic structure of Si clusters by density functional theory and molecular dynamics simulations
    PHYSICAL REVIEW B 69(11): 115432 2004
  58. Charpentier, T Ispas, S Profeta, M Mauri, F Pickard, CJ
    First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses
    JOURNAL OF PHYSICAL CHEMISTRY B 108(13): 4147-4161 2004
  59. Zhao, X Liu, Y Inoue, S Suzuki, T Jones, RO Ando, Y
    Smallest carbon nanotube Is 3 angstrom in diameter
    PHYSICAL REVIEW LETTERS 92(12): 125502 2004
  60. Spagnolatti, I Mussi, A Bernasconi, M Benedek, G
    Vibrational properties of C-20-based solids
    EUROPEAN PHYSICAL JOURNAL B 37(2): 143-148 2004
  61. Buhl, M Schurhammer, R Imhof, P
    Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: Density functional study of dynamics, V-51 NMR chemical shifts, and mechanism
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(10): 3310-3320 2004
  62. Magistrato, A Maurer, P Fassler, T Rothlisherger, U
    First-principles simulations of C-S bond cleavage in rhenium thioether complexes
    JOURNAL OF PHYSICAL CHEMISTRY A 108(11): 2008-2013 2004
  63. Odelius, M Kirchner, B Hutter, J
    s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations
    JOURNAL OF PHYSICAL CHEMISTRY A 108(11): 2044-2052 2004
  64. Mugnai, M Cardini, G Schettino V
    High pressure reactivity of propene by first principles molecular dynamics calculations
    JOURNAL OF CHEMICAL PHYSICS 120 (11): 5327-5333 2004
  65. Majumder, C Kulshreshtha, SK
    Isomeric structures and electronic properties of A(4)B(4) (A,B=Na, Mg, Al, and Si) binary clusters
    PHYSICAL REVIEW B 69(7): 075419 2004
  66. Delle Site, L Leon, S Kremer, K
    BPA-PC on a Ni(111) surface: The interplay between adsorption energy and conformational entropy for different chain-end modifications
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (9): 2944 -2955 2004
  67. Rosso, L Tuckerman, ME
    Solid-state proton conduction: An ab initio molecular dynamics
    investigation of ammonium perchlorate doped with neutral ammonia
    SO PURE AND APPLIED CHEMISTRY 76 (1): 49-61 2004
  68. Pophristic, V Balagurusamy, VSK Klein, ML
    Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)(24)(H2O)(12)Cl-7
    PHYS CHEM CHEM PHYS 6 (5) : 919-923 2004
  69. Spiegel, K Rothlisberger, U Carloni, P
    Cisplatin binding to DNA oligomers from hybrid Car- Parrinello/molecular dynamics simulations
    J PHYS CHEM B 108 (8) : 2699-2707 2004
  70. Sagui, C Pomorski, P Darden, TA Roland, C
    Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations
    J CHEM PHYS 120 (9) : 4530-4544 2004
  71. Laino, T Nifosi, R Tozzini, V
    Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment
    CHEM PHYS 298 (1-3) : 17-28 2004
  72. Zimmerli, U Parrinello, M Koumoutsakos, P
    Dispersion corrections to density functionals for water aromatic interactions
    J CHEM PHYS 120 (6) : 2693-2699 2004
  73. Lozovoi, AY Alavi, A
    Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)
    PHYS REV B 68 (24) : art.-245416 2003
  74. Rogan, J Ramirez, R Romero, AH Kiwi, M
    Rearrangement collisions between gold clusters
    EUR PHYS J D 28 (2) : 219-228 2004
  75. Marx, D
    Throwing tetrahedral dice
    SCIENCE 303 (5658) : 634-636 2004
  76. Kuo, IFW Mundy, CJ
    An ab initio molecular dynamics study of the aqueous liquid- vapor interface
    SCIENCE 303 (5658) : 658-660 2004
  77. Ivanov, I Klein, ML
    First principles computational study of the active site of arginase
    PROTEIN-STRUCT FUNCT GENET 54 (1) : 1-7 2004
  78. Leung, K Rempe, SB
    Ab initio molecular dynamics study of formate ion hydration
    J AM CHEM SOC 126 (1) : 344-351 2004
  79. Pophristic, V Klein, ML Holerca, MN
    Modeling small aluminum chlorohydrate polymers
    J PHYS CHEM A 108 (1) : 113-120 2004
  80. Zahn, D
    Car-Parrinello molecular dynamics simulation of base-catalyzed amide hydrolysis in aqueous solution
    CHEM PHYS LETT 383 (1-2) : 134-137 2004
  81. McCulloch, DG Merchant, AR Marks, NA Cooper, NC Firzhenry, P Bilek, MMM McKenzie, DR
    Wannier function analysis of tetrahedral amorphous networks
    DIAMOND AND RELATED MATERIALS 12 (10-11) 2036-2031
  82. C. Tuma, J. Sauer
    A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites
    Chem. Phys. Lett. (387) 388 2004
2003     index
  1. Sebastiani D
    Ab-initio calculations of NMR parameters in condensed phases
    MODERN PHYSICS LETTERS B, 17 (25): 1301-1319 OCT 30 2003
  2. Rapp A, Schnell I, Sebastiani D, Brown SP, Percec V, Spiess HW
    Supramolecular assembly of dendritic polymers elucidated by H-1 and C-13 solid-state MAS NMR spectroscopy
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125 (43): 13284-13297 OCT 29 2003
  3. Alam TM, Friedmann TA, Schultz PA, Sebastiani D
    Low temperature annealing in tetrahedral amorphous carbon thin films observed by C-13 NMR spectroscopy
    PHYSICAL REVIEW B, 67 (24): Art. No. 245309 JUN 27 2003
  4. Sebastiani D, Goward G, Schnell I, Spiess HW
    NMR chemical shifts in proton conducting crystals from first principles
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 625: 283-288 MAY 5 2003
  5. Munro L. J., Curioni A., Andreoni W.
    The Elusiveness of Coffee Aroma: New Insights from a Non-empirical Approach
    J. Agric. Food Chem., Vol. 51, No. 10, 2003
  6. Mordasini T., Curioni A., Bursi, R., Andreoni W.
    The Binding Mode of Progesterone to Its Receptor Deduced from Molecular Dynamics Simulations
    ChemBioChem 2003, 4, 155-161
  7. Mordasini T., Curioni A., Andreoni W.
    Why Do Divalent Metal Ions Either Promote or Inhibit Enzymatic Reactions ?
    J. Bio. Chem., 278, (7): 4381-4384 Feb. 14, 2003
  8. Fischer D., Curioni A., Andreoni W.
    Decanethiols on Cold: The Structure of Self-Assembled Monolayers Unraveled with Computer Simulations
    Langmuir 2003, 19, 3567-3571
  9. Billeter S. R., Curioni A., Andreoni W.
    Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis
    Comput. Mat. Sci. (27): 437-445 2003
  10. Ramaniah, L M Sharma, S M Kunc, K Garg, N Laghate, M
    First Principles Determination of the Relative Stability of the alpha and Cmcm structures of AlPO4
    Phys. Rev. B 68: 14119
  11. McCulloch, DG Merchant, AR Marks, NA Cooper, NC Firzhenry, P Bilek, MMM McKenzie, DR
    Wannier function analysis of tetrahedral amorphous networks
    DIAM RELAT MATER 12 (10-11) : 2026-2031 2003
  12. Rohrig, UF Frank, I Hutter, J Laio, A VandeVondele, J Rothlisberger, U
    QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
    CHEMPHYSCHEM 4 (11) : 1177-1182 2003
  13. Balan, E Mauri, F Pickard, CJ Farnan, I Calas, G
    The aperiodic states of zircon: an ab initio molecular dynamics study
    AMER MINERAL 88 (11-12) : 1769-1777 2003
  14. Jezierska, A Zygmunt, J Glowiak, T Koll, A Ryng, S
    Synthesis, X-ray crystallography and computer-aided design study of 5-amino-3-methylisoxazole-4-carboxylic acid N-(2,4,6- trimethylpyridinium)amide chlorate(VII) salt and its analogues
    POLISH J CHEM 77 (11) : 1461-1471 2003
  15. Spezia, R Nicolas, C Boutin, A Vuilleumier, R
    Molecular dynamics simulations of a silver atom in water: Evidence for a dipolar excitonic state
    PHYS REV LETT 91 (20) : art.-208304 2003
  16. Grimm, S Nonnenberg, C Frank, I
    Restricted open-shell Kohn-Sham theory for pi-pi(*) transitions. I. Polyenes, cyanines, and protonated imines
    J CHEM PHYS 119 (22) : 11574-11584 2003
  17. Nonnenberg, C Grimm, S Frank, I
    Restricted open-shell Kohn-Sham theory for pi-pi(*) transitions. II. Simulation of photochemical reactions
    J CHEM PHYS 119 (22) : 11585-11590 2003
  18. Heuft, JM Meijer, EJ
    Density functional theory based molecular-dynamics study of aqueous chloride solvation
    J CHEM PHYS 119 (22) : 11788-11791 2003
  19. Klein, CDP Schiffmann, R Folkers, G Piana, S Rothlisberger, U
    Protonation states of methionine aminopeptidase and their relevance for inhibitor binding and catalytic activity
    J BIOL CHEM 278 (48) : 47862-47867 2003
  20. Sulpizi, M Carloni, P Hutter, J Rothlisberger, U
    A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution
    PHYS CHEM CHEM PHYS 5 (21) : 4798-4805 2003
  21. Boehme, C Marx, D
    Glycine on a wet pyrite surface at extreme conditions
    J AM CHEM SOC 125 (44) : 13362-13363 2003
  22. Akola, J Jones, RO
    ATP hydrolysis in water - A density functional study
    J PHYS CHEM B 107 (42) : 11774-11783 2003
  23. Nonella, M Mathias, G Tavan, P
    Infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation
    J PHYS CHEM A 107 (41) : 8638-8647 2003
  24. Pagliai, M Raugei, S Cardini, G Schettino, V
    Intramolecular solvation effects in the S(N)2 reaction Cl- +Cl(CH2)(n)CN
    J CHEM PHYS 119 (17) : 9063-9072 2003
  25. Doerksen, RJ Chen, B Klein, ML
    Intramolecular hydrogen bonds: ab initio Car-Parrinello simulations of arylamide torsions
    CHEM PHYS LETT 380 (1-2) : 150-157 2003
  26. Rosso, L Tuckerman, ME
    Direct evidence of an anomalous charge transport mechanism in ammonium perchlorate crystal in an ammonia-rich atmosphere from first-principles molecular dynamics
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  27. Olsen, RA Struppe, J Elliott, DW Thomas, RJ Mueller, LJ
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    J AM CHEM SOC 125 (39) : 11784-11785 2003
  28. Semialjac, M Schroder, D Schwarz, H
    Car - Parrinello molecular dynamics study of the rearrangement of the valeramide radical cation
    CHEM-EUR J 9 (18) : 4396-4404 2003
  29. Gaigeot, MP Sprik, M
    Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil
    J PHYS CHEM B 107 (38) : 10344-10358 2003
  30. Rovira, C
    Role of the His64 residue on the properties of the Fe-CO and Fe-O-2 bonds in myoglobin. A CHARMM/DFT study
    J MOL STRUC-THEOCHEM 632 : 309-321 2003
  31. Jezierska, A Panek, J Ryng, S
    DFT study of a novel lead structure in the isoxazole heterocyclic system
    J MOL STRUC-THEOCHEM 636 : 203-214 2003
  32. Pagliai, M Cardini, G Righini, R Schettino, V
    Hydrogen bond dynamics in liquid methanol
    J CHEM PHYS 119 (13) : 6655-6662 2003
  33. Ikeda, T Terakura, K
    Structural transformation of methane hydrate from cage clathrate to filled ice
    J CHEM PHYS 119 (13) : 6784-6788 2003
  34. Boese, AD Chandra, A Martin, JML Marx, D
    From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
    J CHEM PHYS 119 (12) : 5965-5980 2003
  35. Tuckerman, ME
    Ab initio molecular dynamics: basic concepts, current trends and novel applications
    J PHYS-CONDENS MATTER 14 (50) : R1297-R1355 2002
  36. Salvador, P Curtis, JE Tobias, DJ Jungwirth, P
    Polarizability of the nitrate anion and its solvation at the air/water interface
    PHYS CHEM CHEM PHYS 5 (17) : 3752-3757 2003
  37. Stirling, A Bernasconi, M Parrinello, M
    Ab initio simulation of H2S adsorption on the (100) surface of pyrite
    J CHEM PHYS 119 (9) : 4934-4939 2003
  38. Spagnolatti, I Bernasconi, M Benedek, G
    Electron-phonon interaction in carbon clathrate hex-C-40
    EUR PHYS J B 34 (1) : 63-67 2003
  39. Ramaniah, LM Sharma, SM Kunc, K Garg, N Laghate, M
    First-principles determination of the relative stability of the alpha and Cmcm structures of AlPO4
    PHYS REV B 68 (1) : art.-014119 2003
  40. Sillanpaa, AJ Aksela, R Laasonen, K
    Density functional complexation study of metal ions with (amino) polycarboxylic acid ligands
    PHYS CHEM CHEM PHYS 5 (16) : 3382-3393 2003
  41. Hwang, GS Goddard, WA
    Catalytic role of boron atoms in self-interstitial clustering in Si
    APPL PHYS LETT 83 (5) : 1047-1049 2003
  42. Handgraaf, JW Reek, JNH Meijer, EJ
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    ORGANOMETALLICS 22 (15) : 3150-3157 2003
  43. Hunt, P Sprik, M Vuilleumier, R
    Thermal versus electronic broadening in the density of states of liquid water
    CHEM PHYS LETT 376 (1-2) : 68-74 2003
  44. Pagliai, M Raugei, S Cardini, G Schettino, V
    Car-Parrinello molecular dynamics on the S(N)2 reaction Cl- +CH(3)Brin water
    J MOL STRUC-THEOCHEM 630 : 141-149 2003
  45. Gervasio, FL Schettino, V Mangani, S Krack, M Carloni, P Parrinello, M
    Influence of outer-shell metal ligands on the structural and electronic properties of horse liver alcohol dehydrogenase zinc active site
    J PHYS CHEM B 107 (28) : 6886-6892 2003
  46. Shellman, SD Lewis, JP Glaesemann, KR Sikorski, K Voth, GA
    Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
    J COMPUT PHYS 188 (1) : 1-15 2003
  47. Mosey, NJ Woo, TK
    Finite temperature structure and dynamics of zinc dialkyldithiophosphate wear inhibitors: A density functional theory and ab initio molecular dynamics study
    J PHYS CHEM A 107 (25) : 5058-5070 2003
  48. Kumeda, Y Wales, DJ
    Ab initio study of rearrangements between C-60 fullerenes
    CHEM PHYS LETT 374 (1-2) : 125-131 2003
  49. Ceccarelli, M Marchi, M
    Simulation and modeling of the Rhodobacter sphaeroides bacterial reaction center II: Primary charge separation
    J PHYS CHEM B 107 (23) : 5630-5641 2003
  50. Rovira, C
    The structure and dynamics of the Fe-CO bond in myoglobin
    J PHYS-CONDENS MATTER 15 (18) : S1809-S1822 2003
  51. Reiher, M Kirchner, B
    A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations
    J PHYS CHEM A 107 (20) : 4141-4146 2003
  52. Jones, RO Ballone, P
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    J CHEM PHYS 118 (20) : 9257-9265 2003
  53. Goward, GR Sebastiani, D Schnell, I Spiess, HW Kim, HD Ishida, H
    Benzoxazine oligomers: Evidence for a helical structure from solid-state NMR spectroscopy and DFT-based dynamics and chemical shift calculations
    J AM CHEM SOC 125 (19) : 5792-5800 2003
  54. Spagnolatti, I Bernasconi, M Benedek, G
    Electron-phonon interaction in carbon schwarzites
    EUR PHYS J B 32 (2) : 181-187 2003
  55. van Erp, TS Meijer, EJ
    Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene
    J CHEM PHYS 118 (19) : 8831-8840 2003
  56. Magistrato, A DeGrado, WF Laio, A Rothlisberger, U VandeVondele, J Klein, ML
    Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations
    J PHYS CHEM B 107 (17) : 4182-4188 2003
  57. Boek, ES Sprik, M
    Ab initio molecular dynamics study of the hydration of a sodium smectite clay
    J PHYS CHEM B 107 (14) : 3251-3256 2003
  58. Mugnai, M Cardini, G Schettino, V
    Substitution and elimination reaction of F- with C2H5Cl: An ab initio molecular dynamics study
    J PHYS CHEM A 107 (14) : 2540-2547 2003
  59. Clark, LA Sierka, M Sauer, J
    Relative stability of alkoxides and carbocations in zeolites. QM/MM embedding and QM calculations applying periodic boundary conditions
    STUD SURF SCI CATAL 142 : 643-649 2002
  60. Fois, E Gamba, A Tabacchi, G Ferro, O Quartieri, S Vezzalini, G
    A theoretical investigation on pressure-induced changes in the vibrational spectrum of zeolite bikitaite
    STUD SURF SCI CATAL 142 : 1877-1884 2002
  61. Churakov, SV Khisina, NR Urusov, VS Wirth, R
    First-principls study of (MgH2SiO4)center dot n(Mg2SiO4) hydrous olivine structures. 1. Crystal structure modelling of hydrous olivine Hy-2a (MgH2SiO4)center dot 3(Mg2SiO4)
    PHYS CHEM MINER 30 (1) : 1-11 2003
  62. Dellago, C Naor, MM Hummer, G
    Proton transport through water-filled carbon nanotubes
    PHYS REV LETT 90 (10) : art.-105902 2003
  63. Maurer, P Thomas, CF Kissner, R Ruegger, H Greter, O Rothlisberger, U Koppenol, WH
    Oxidation of nitrite by peroxynitrous acid
    J PHYS CHEM A 107 (11) : 1763-1769 2003
  64. Langer, H Doltsinis, NL
    Excited state tautomerism of the DNA base guanine: A restricted open-shell Kohn-Sham study
    J CHEM PHYS 118 (12) : 5400-5407 2003
  65. Knoll, L Vager, Z Marx, D
    Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+
    PHYS REV A 67 (2) : art.-022506 2003
  66. Spiegel, K Carloni, P
    Electrostatic role of phosphate 2485 in the large ribosomal unit from H-marismortui
    J PHYS CHEM B 107 (9) : 2091-2097 2003
  67. Akola, J Jones, RO
    Branching reactions in polycarbonate: A density functional study
    MACROMOLECULES 36 (4) : 1355-1360 2003
  68. Clark, LA Sierka, M Sauer, J
    Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts
    J AM CHEM SOC 125 (8) : 2136-2141 2003
  69. Mishin, Y Lozovoi, AY Alavi, A
    Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations
    PHYS REV B 67 (1) : art.-014201 2003
  70. Fitzhenry, P Bilek, MMM Marks, NA Cooper, NC McKenzie, DR
    Wannier function analysis of silicon-carbon alloys
    J PHYS-CONDENS MATTER 15 (2) : 165-173 2003
  71. Hutter, J
    Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
    J CHEM PHYS 118 (9) : 3928-3934 2003
  72. Massobrio, C Ruiz, E
    Localized orbitals vs. pseudopotential-plane waves basis sets: Performances and accuracy for molecular magnetic systems
    MONATSH CHEM 134 (2) : 317-326 2003
  73. Kreitmeir, M Bertagnolli, H Mortensen, JJ Parrinello, M
    Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states
    J CHEM PHYS 118 (8) : 3639-3645 2003
  74. Persson, P Bergstrom, R Ojamae, L Lunell, S
    Quantum-chemical studies of metal oxides for photoelectrochemical applications
    ADVAN QUANTUM CHEM 41 : 203-263 2002
  75. Gajewski, G Mierzwicki, K Latajka, Z
    Crystal structure and bonding properties of Li2I(OH)
    CHEM PHYS LETT 369 (1-2) : 139-144 2003
  76. Tozzini, V Bizzarri, AR Pellegrini, V Nifosi, R Giannozzi, P Iuliano, A Cannistraro, S Beltram, F
    The low frequency vibrational modes of green fluorescent proteins
    CHEM PHYS 287 (1-2) : 33-42 2003
  77. Mugnai, M Cardini, G Schettino, V
    An ab initio molecular dynamics study of the S(N)2 reaction F- +CH3Cl -> CH3F+Cl-
    J CHEM PHYS 118 (6) : 2767-2774 2003
  78. Fois, E Gamba, A Spano, E Tabacchi, G
    Rotation of molecules and ions in confined spaces: a first- principles simulation study
    J MOL STRUCT 644 (1-3) : 55-66 2003
  79. Alberti, A Fois, E Gamba, A
    A molecular dynamics study of the behavior of sodium in low albite
    AMER MINERAL 88 (1) : 1-10 2003
  80. Profeta, M Mauri, F Pickard, CJ
    Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum
    J AM CHEM SOC 125 (2) : 541-548 2003
  81. Papoian, GA DeGrado, WF Klein, ML
    Probing the configurational space of a metalloprotein core: An ab initio molecular dynamics study of duo ferro 1 binuclear Zn cofactor
    J AM CHEM SOC 125 (2) : 560-569 2003
  82. Nonella, M Mathias, G Eichinger, M Tavan, P
    Structures and vibrational frequencies of the quinones in Rb. sphaeroides derived by a combined density functional/molecular mechanics approach
    J PHYS CHEM B 107 (1) : 316-322 2003
  83. Ceccarelli, M Procacci, P Marchi, M
    An ab initio force field for the cofactors of bacterial photosynthesis
    J COMPUT CHEM 24 (2) : 129-142 2003
  84. Handgraaf, JW van Erp, TS Meijer, EJ
    Ab initio molecular dynamics study of liquid methanol
    CHEM PHYS LETT 367 (5-6) : 617-624 2003
  85. Saitta, AM Klein, ML
    Proton tunneling in fatty acid/soap crystals?
    J CHEM PHYS 118 (1) : 1-3 2003
2002     index
  1. Romero AH, Sebastiani D, Ramirez R, Kiwi M
    Is NMR the tool to characterize the structure of C-20 isomers?
    CHEMICAL PHYSICS LETTERS, 366 (1-2): 134-140 NOV 25 2002
  2. Mundy CJ, Colvin ME, Quong AA
    Irradiated guanine: A Car-Parrinello molecular dynamics study of dehydrogenation in the presence of an OH radical
    J PHYS CHEM A 106 (43): 10063-10071 OCT 31 2002
  3. Mischler C, Kob W, Binder K
    Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
    COMPUT PHYS COMMUN 147 (1-2): 222-225 AUG 1 2002
  4. Buhl M, Wipff G
    Hydronium ion complex of 18-crown-6: Where are the protons? A density functional study of static and dynamic properties
    J AM CHEM SOC 124 (16): 4473-4480 APR 24 2002
  5. Dellago C, Geissler PL, Chandler D, et al.
    Comment on "Dissociation of water under pressure"
    PHYS REV LETT 89 (19): art. no. 199601 NOV 4 2002
  6. Laio A, Parrinello M
    Escaping free-energy minima
    P NATL ACAD SCI USA 99 (20): 12562-12566 OCT 1 2002
  7. Rovira C, Kunc K, Parrinello M
    Protonation state of the equatorial ligands and dynamics of the OH center dot center dot center dot O units in a cobaloxime biomimetic
    INORG CHEM 41 (18): 4810-4814 SEP 9 2002
  8. Sebastiani D, Goward G, Schnell I, et al.
    NMR chemical shifts in periodic systems from first principles
    COMPUT PHYS COMMUN 147 (1-2): 707-710 AUG 1 2002
  9. Gervasio FL, Carloni P, Parrinello M
    Electronic structure of wet DNA
    PHYS REV LETT 89 (10): art. no. 108102 SEP 2 2002
  10. Boero M, Parrinello M, Terakura K, et al.
    Car-Parrinello study of Ziegler-Natta heterogeneous catalysis: stability and destabilization problems of the active site models
    MOL PHYS 100 (18): 2935-2940 SEP 2002
  11. Rousseau R, Marx D, Kruger D, et al.
    Ab initio simulation of the rupture process of a thiolate-gold nanojunction.
    ABSTR PAP AM CHEM S 224: 373-COLL Part 1 AUG 18 2002
  12. Stirling A, Bernasconi M, Parrinello M
    Chemical reactivity of the pyrite(001) surface.
    ABSTR PAP AM CHEM S 224: 335-INOR Part 1 AUG 18 2002
  13. Tabacchi G, Mundy CJ, Hutter J, et al.
    Classical polarizable force fields parametrized from ab initio calculations
    J CHEM PHYS 117 (4): 1416-1433 JUL 22 2002
  14. Carloni P, Rothlisberger U, Parrinello M
    The role and perspective of a initio molecular dynamics in the study of biological systems
    ACCOUNTS CHEM RES 35 (6): 455-464 JUN 2002
  15. Tuckerman ME, Marx D, Parrinello M
    The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
    NATURE 417 (6892): 925-929 JUN 27 2002
  16. Piana S, Carloni P, Parrinello M
    Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease
    J MOL BIOL 319 (2): 567-583 MAY 31 2002
  17. Costuas K, Parrinello M
    Structure and chemical activity of point defects on MgCl2 (001) surface
    J PHYS CHEM B 106 (17): 4477-4481 MAY 2 2002
  18. Putrino A, Parrinello M
    Anharmonic Raman spectra in high-pressure ice from ab initio simulations
    PHYS REV LETT 88 (17): art. no. 176401 APR 29 2002
  19. Berghold G, Parrinello M, Hutter J
    Polarized atomic orbitals for linear scaling methods
    J CHEM PHYS 116 (5): 1800-1810 FEB 1 2002
  20. Iannuzzi M, Parrinello M
    Efficient k center dot p method for the calculation of total energy and electronic density of states
    PHYS REV B 64 (23): art. no. 233104 DEC 15 2001
  21. Vuilleumier R, Sprik M
    Electronic control of reactivity using density functional perturbation methods
    CHEM PHYS LETT 365 (3-4): 305-312 NOV 5 2002
  22. Lim SHN, McCullooch DG, Merchant AR, et al.
    Wannier function analysis for understanding disordered structures generated using Car-Parrinello molecular dynamics
    MOL SIMULAT 28 (10-11): 971-979 OCT-NOV 2002
  23. Mantz YA, Geiger FM, Molina LT, et al.
    A theoretical study of the interaction of HCl with crystalline
    J PHYS CHEM A 106 (30): 6972-6981 AUG 1 2002
  24. Tew GN, Liu DH, Chen B, et al.
    De novo design of biomimetic antimicrobial polymers
    P NATL ACAD SCI USA 99 (8): 5110-5114 APR 16 2002
  25. Malenfant PRL, Dimitrakopoulos CD, Gelorme JD, et al.
    N-type organic thin-film transistor with high field-effect mobility based on a N,N-'-dialkyl-3,4,9,10-perylene tetracarboxylic diimide derivative
    APPL PHYS LETT 80 (14): 2517-2519 APR 8 2002
  26. Robson B, Mordasini T, Curioni A
    Studies in the assessment of folding quality for protein modeling and structure prediction
    J PROTEOME RES 1 (2): 115-133 MAR-APR 2002
  27. Fischer D, Wanda A, Curioni A, et al.
    Chemisorption on small clusters: can vertical detachment energy measurements provide chemical information? H on Au as a case study
    CHEM PHYS LETT 361 (5-6): 389-396 AUG 6 2002
  28. Tse JS
    Ab initio molecular dynamics with density functional theory
    ANNU REV PHYS CHEM 53: 249-290 2002
  29. Benoit M, Romero AH, Marx D
    Reassigning hydrogen-bond centering in dense ice
    PHYS REV LETT 89 (14): art. no. 145501 SEP 30 2002
  30. Lim SHN, McCullooch DG, Merchant AR, et al.
    Wannier function analysis for understanding disordered structures generated using Car-Parrinello molecular dynamics
    MOL SIMULAT 28 (10-11): 971-979 OCT-NOV 2002
  31. Baptista AM, Teixeira VH, Soares CM
    Constant-pH molecular dynamics using stochastic titration
    J CHEM PHYS 117 (9): 4184-4200 SEP 1 2002
  32. Dellago C, Bolhuis PG, Geissler PL
    Transition path sampling
    ADV CHEM PHYS 123: 1-78 2002
  33. Skylaris CK, Mostofi AA, Haynes PD, et al.
    Nonorthogonal generalized Wannier function pseudopotential plane-wave method
    PHYS REV B 66 (3): art. no. 035119 JUL 15 2002
  34. Pagliai M, Raugei S, Cardini G, et al.
    Thermal effects on the Cl-+ClCH2CN reaction by Car-Parrinello molecular dynamics
    J CHEM PHYS 117 (5): 2199-2204 AUG 1 2002
  35. Bolhuis PG, Chandler D, Dellago C, et al.
    Transition path sampling: Throwing ropes over rough mountain passes, in the dark
    ANNU REV PHYS CHEM 53: 291-318 2002
  36. Markham GD, Glusker JP, Bock CW
    The arrangement of first- and second-sphere water molecules in divalent magnesium complexes: Results from molecular orbital and density functional theory and from structural crystallography
    J PHYS CHEM B 106 (19): 5118-5134 MAY 16 2002
  37. Ballone P, Quartieri S, Sani A, et al.
    High-pressure deformation mechanism in scolecite: A combined computational-experimental study
    AM MINERAL 87 (8-9): 1194-1206 AUG-SEP 2002
  38. Cavalli A, Carloni P
    Enzymatic GTP hydrolysis: Insights from an ab initio molecular dynamics study
    J AM CHEM SOC 124 (14): 3763-3768 APR 10 2002
  39. Silvestrelli PL, Sbraccia C, Ancilotto F
    Dissociative chemisorption of methylsilane on the Si(100) surface
    J CHEM PHYS 116 (14): 6291-6296 APR 8 2002
  40. Tsuchida E
    An efficient algorithm for electronic-structure calculations
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  41. Sebastiani D, Goward G, Schnell I, et al.
    NMR chemical shifts in periodic systems from first principles
    COMPUT PHYS COMMUN 147 (1-2): 707-710 AUG 1 2002
  42. Mantz YA, Geiger FM, Molina LT, et al.
    A theoretical study of the interaction of HCl with crystalline NAT
    J PHYS CHEM A 106 (30): 6972-6981 AUG 1 2002
  43. Hwang GS, Goddard WA
    Diffusion of the diboron pair in silicon
    PHYS REV LETT 89 (5): art. no. 055901 JUL 29 2002
  44. Hwang GS, Goddard WA
    Diffusion and dissociation of neutral divacancies in crystalline silicon
    PHYS REV B 65 (23): art. no. 233205 JUN 15 2002
  45. Aktah D, Frank I
    Breaking bonds by mechanical stress: When do electrons decide for the other side?
    J AM CHEM SOC 124 (13): 3402-3406 APR 3 2002
  46. Jungwirth P, Tobias DJ
    Chloride anion on aqueous clusters, at the air-water interface, and in liquid water: Solvent effects on Cl- polarizability
    J PHYS CHEM A 106 (2): 379-383 JAN 17 2002
  47. Mundy CJ, Colvin ME, Quong AA
    Irradiated guanine: A Car-Parrinello molecular dynamics study of dehydrogenation in the presence of an OH radical
    J PHYS CHEM A 106 (43): 10063-10071 OCT 31 2002
  48. Kruger D, Fuchs H, Rousseau R, et al.
    Pulling monatomic gold wires with single molecules: An ab initio simulation
    PHYS REV LETT 89 (18): art. no. 186402 OCT 28 2002
  49. Kirchner B, Hutter J
    The structure of a DMSO-water mixture from Car-Parrinello simulations
    CHEM PHYS LETT 364 (5-6): 497-502 OCT 16 2002
  50. Dal Peraro M, Vila AJ, Carloni P
    Structural determinants and hydrogen-bond network of the mononuclear zinc(II)-beta-lactamase active site
    J BIOL INORG CHEM 7 (7-8): 704-712 SEP 2002
  51. Strodel P, Tavan P
    A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian
    J CHEM PHYS 117 (10): 4667-4676 SEP 8 2002
  52. Sebastiani D, Parrinello M
    Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions
    CHEMPHYSCHEM 3 (8): 675-679 AUG 16 2002
  53. Laio A, VandeVondele J, Rothlisberger U
    D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
    J PHYS CHEM B 106 (29): 7300-7307 JUL 25 2002
  54. Gervasio FL, Chelli R, Procacci P, et al.
    The nature of intermolecular interactions between aromatic amino acid residues
    PROTEINS 48 (1): 117-125 JUL 1 2002
  55. Kirchner B, Reiher M
    The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters
    J AM CHEM SOC 124 (21): 6206-6215 MAY 29 2002
  56. Fois E, Gamba A, Tilocca A
    Structure and dynamics of the flexible triple helix of water inside VPI-5 molecular sieves
    J PHYS CHEM B 106 (18): 4806-4812 MAY 9 2002
  57. Romero AH, Kiwi M, Ramirez R
    Electronic properties of disilane: An ab initio calculation
    PHYS STATUS SOLIDI B 230 (2): 391-395 APR 2002
  58. Marks N
    Modelling diamond-like carbon with the environment-dependent interaction potential
    J PHYS-CONDENS MAT 14 (11): 2901-2927 MAR 25 2002
  59. Pantano S, Alber F, Lamba D, et al.
    NADH interactions with WT- and S94A-acyl carrier protein reductase from Mycobacterium tuberculosis: An ab initio study
    PROTEINS 47 (1): 62-68 APR 1 2002
  60. Iannuzzi M, Parrinello M
    Efficient k center dot p method for the calculation of total energy and electronic density of states
    PHYS REV B 64 (23): art. no. 233104 DEC 15 2001
  61. Buhl M
    Structure, dynamics, and magnetic shieldings of permanganate ion in aqueous solution. A density functional study
    J PHYS CHEM A 106 (44): 10505-10509 NOV 7 2002
  62. Kruger D, Fuchs H, Rousseau R, et al.
    Pulling monatomic gold wires with single molecules: An ab initio simulation
    PHYS REV LETT 89 (18): art. no. 186402 OCT 28 2002
  63. Benoit M, Kob W
    The vibrational dynamics of vitreous silica: Classical force fields vs. first principles
    EUROPHYS LETT 60 (2): 269-275 OCT 2002
  64. Ferro O, Quartieri S, Vezzalini G, et al.
    High-pressure behavior of bikitaite: An integrated theoretical and experimental approach
    AM MINERAL 87 (10): 1415-1425 OCT 2002
  65. Delle Site L, Abrams CF, Alavi A, et al.
    Polymers near metal surfaces: Selective adsorption and global conformations
    PHYS REV LETT 89 (15): art. no. 156103 OCT 7 2002
  66. Oshikiri M, Boero M, Ye JH, et al.
    Electronic structures of promising photocatalysts InMO4 (M=V, Nb, Ta) and BiVO4 for water decomposition in the visible wavelength region
    J CHEM PHYS 117 (15): 7313-7318 OCT 15 2002
  67. Ispas S, Benoit M, Jund P, et al.
    Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations
    J NON-CRYST SOLIDS 307: 946-955 SEP 2002
  68. Goward GR, Schuster MFH, Sebastiani D, et al.
    High-resolution solid-state NMR studies of imidazole-based proton conductors: Structure motifs and chemical exchange from H-1 NMR
    J PHYS CHEM B 106 (36): 9322-9334 SEP 12 2002
  69. Mischler C, Kob W, Binder K
    Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
    COMPUT PHYS COMMUN 147 (1-2): 222-225 AUG 1 2002
  70. Ballone P, Jones RO
    Density functional/Monte Carlo study of ring-opening polymerization
    COMPUT PHYS COMMUN 147 (1-2): 325-330 AUG 1 2002
  71. Sebastiani D, Parrinello M
    Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions
    CHEMPHYSCHEM 3 (8): 675-679 AUG 16 2002
  72. Zhu ZW, Tuckerman ME
    Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum
    J PHYS CHEM B 106 (33): 8009-8018 AUG 22 2002
  73. Morrone JA, Tuckerman ME
    Ab initio molecular dynamics study of proton mobility in liquid methanol
    J CHEM PHYS 117 (9): 4403-4413 SEP 1 2002
  74. Dellago C, Bolhuis PG, Geissler PL
    Transition path sampling
    ADV CHEM PHYS 123: 1-78 2002
  75. Laio A, VandeVondele J, Rothlisberger U
    D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
    J PHYS CHEM B 106 (29): 7300-7307 JUL 25 2002
  76. Chen B, Park JM, Ivanov I, et al.
    First-principles study of aqueous hydroxide solutions
    J AM CHEM SOC 124 (29): 8534-8535 JUL 24 2002
  77. Tabacchi G, Mundy CJ, Hutter J, et al.
    Classical polarizable force fields parametrized from ab initio calculations
    J CHEM PHYS 117 (4): 1416-1433 JUL 22 2002
  78. Gayathri N, Izvekov S, Voth GA
    Ab initio molecular dynamics simulation of the H/InP(100)-water interface
    J CHEM PHYS 117 (2): 872-884 JUL 8 2002
  79. Gervasio FL, Chelli R, Procacci P, et al.
    The nature of intermolecular interactions between aromatic amino acid residues
    PROTEINS 48 (1): 117-125 JUL 1 2002
  80. Gianturco FA, Filippone F
    Structure and dynamics of small protonated rare-gas clusters using quantum and classical methods
    COMPUT PHYS COMMUN 145 (1): 78-96 MAY 1 2002
  81. Izvekov S, Voth GA
    Car-Parrinello molecular dynamics simulation of liquid water: New results
    J CHEM PHYS 116 (23): 10372-10376 JUN 15 2002
  82. Goedecker S, Deutsch T, Billard L
    A fourfold coordinated point defect in silicon
    PHYS REV LETT 88 (23): art. no. 235501 JUN 10 2002
  83. Kirchner B, Reiher M
    The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters
    J AM CHEM SOC 124 (21): 6206-6215 MAY 29 2002
  84. Tavernelli I, Vuilleumier R, Sprik M
    Ab initio molecular dynamics for molecules with variable numbers of electrons
    PHYS REV LETT 88 (21): art. no. 213002 MAY 27 2002
  85. Buhl M, Wipff G
    Hydronium ion complex of 18-crown-6: Where are the protons? A density functional study of static and dynamic properties
    J AM CHEM SOC 124 (16): 4473-4480 APR 24 2002
  86. Doltsinis NL, Marx D
    Nonadiabatic Car-Parrinello molecular dynamics
    PHYS REV LETT 88 (16): art. no. 166402 APR 22 2002
  87. Akola J, Ballone P, Jones RO
    Reactions of polycarbonate with cyclohexene oxide and phosphites: A density functional study
    MACROMOLECULES 35 (6): 2327-2334 MAR 12 2002
  88. Marks NA, Cooper NC, McKenzie DR, et al.
    Comparison of density-functional, tight-binding, and empirical methods for the simulation of amorphous carbon
    PHYS REV B 65 (7): art. no. 075411 FEB 15 2002
  89. Bianchetti M, Buonsante PF, Ginelli F, et al.
    Ab-initio study of the electromagnetic response and polarizability properties of carbon chains
    PHYS REP 357 (6): 459-513 FEB 2002
  90. Muller EM, de Meijere A, Grubmuller H
    Predicting unimolecular chemical reactions: Chemical flooding
    J CHEM PHYS 116 (3): 897-905 JAN 15 2002
  91. Benoit M, Ispas S, Tuckerman ME
    Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between CaO-Al2O3-SiO2 and SiO2
    PHYS REV B 64 (22): art. no. 224205 DEC 1 2001
  92. Raugei S, Klein ML
    An ab initio study of water molecules in the bromide ion solvation shell
    J CHEM PHYS 116 (1): 196-202 JAN 1 2002
2001     index
  1. Piana S, Sebastiani D, Carloni P, Parrinello M
    Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123 (36): 8730-8737 SEP 12 2001
  2. U. Rothlisberger
    15 Years of Car-Parrinello Simulations in Physics, Chemistry and
    Biology in Computational Chemistry: Reviews of Current Trends,     J. Leszczynski,
    World Scientific, Vol. 6 (2001)
  3. Carloni and U. Rothlisberger
    Simulations of Enzymatic Systems: Perspectives from Car-Parrinello
    Molecular Dynamics Simulations
    Theoretical Biochemistry - Processes and Properties of Biological Systems',
    L. Eriksson (Ed.)Elsevier Science p. 215 (2001)
  4. T.K. Woo, G. Pioda, U. Rothlisberger and A. Togni
    Elsevier Science p. 215 (2001) T.K. Woo, G. Pioda, U. Rothlisberger and A. Togni
    Chiral Pd(II)-Bis(Trichlorosilyl) Complexes. Synthesis, Structure,
    and Combined QM/MM Computational Studies
    Organometallics 19, 2144 (2000)
  5. U. Rothlisberger, P. Carloni, K. Doclo and M. Parrinello
    A Comparative Study of Galactose Oxidase and Active Site Analogs
    Based on QM/MM Car-Parrinello Simulations
    J. Biol. Inorg. Chem. 5, 236 (2000)
  6. A. Magistrato, P.S. Pregosin, A. Albinati, and U. Rothlisberger
    The Role of pi-pi Stacking Interactions in Organometallic
    Compounds. Combined Quantum Mechanics/Molecular Mechanics Studies
    Organometallics 20 4178-4184 (2001)
  7. Andreoni W, Curioni A, Mordasini T
    DFT-based molecular dynamics as a new tool for computational
    biology: First applications and perspective
    IBM J RES DEV 45 (3-4): 397-407 MAY-JUL 2001
  8. Dal Peraro M, Alber F, Carloni P
    Ser133 phosphate-KIX interactions in the CREB-CBP complex: an
    ab initio molecular dynamics study
    EUR BIOPHYS J BIOPHY 30 (1): 75-81 2001
  9. Ballone P, Jones RO
    Density functional study of reactions of phenoxides with
    polycarbonate
    J PHYS CHEM A 105 (13): 3008-3015 APR 5 2001
  10. Klug DD, Rousseau R, Uehara K, et al.
    Ab initio molecular dynamics study of the pressure-induced
    phase transformations in cristobalite
    PHYS REV B 6310 (10): 4106-+ MAR 1 2001
  11. Pettersson LGM, Nilsson A, Myneni S, et al.
    Electronic structure effects from hydrogen bonding in the
    liquid phase and in chemisorption: an integrated theory and
    experimental effort
    J SYNCHROTRON RADIAT 8: 136-140 Part 2 MAR 2001
  12. Rovira C, Novoa JJ
    A first-principles computation of the low-energy polymorphic
    forms of the acetic acid crystal. A test of the atom-atom force
    field predictions
    J PHYS CHEM B 105 (9): 1710-1719 MAR 8 2001
  13. Raugei S, Cardini G, Schettino V
    Microsolvation effect on chemical reactivity: The case of the
    Cl-+CH(3)BrS(N)2 reaction
    J CHEM PHYS 114 (9): 4089-4098 MAR 1 2001
  14. Curioni A, Andreoni W
    Computer simulations for organic light-emitting diodes
    IBM J RES DEV 45 (1): 101-113 JAN 2001
  15. Alber F, Carloni P
    Ab initio molecular dynamics studies on HIV-1 reverse
    transcriptase triphosphate binding site: Implications for
    nucleoside-analog drug resistance
    PROTEIN SCI 9 (12): 2535-2546 DEC 2000
  16. Izvekov S, Mazzolo A, VanOpdorp K, et al.
    Ab initio molecular dynamics simulation of the Cu(110)-water
    interface
    J CHEM PHYS 114 (7): 3248-3257 FEB 15 2001
  17. Geissler PL, Dellago C, Chandler D, et al.
    Autoionization in liquid water
    SCIENCE 291 (5511): 2121-2124 MAR 16 2001
  18. Iarlori S, Ceresoli D, Bernasconi M, et al.
    Dehydroxylation and silanization of the surfaces of
    beta-cristobalite silica: An ab initio simulation
    J PHYS CHEM B 105 (33): 8007-8013 AUG 23 2001
  19. Kruger D, Fuchs H, Rousseau R, et al.
    Interaction of short-chain alkane thiols and thiolates with
    small gold clusters: Adsorption structures and energetics
    J CHEM PHYS 115 (10): 4776-4786 SEP 8 2001
  20. Lin X, Ramer NJ, Rappe AM, et al.
    Effect of particle size on the adsorption of O and S atoms on
    Pt: A density-functional theory study
    J PHYS CHEM B 105 (32): 7739-7747 AUG 16 2001
  21. Saitta AM, Klein ML
    First-principles molecular dynamics study of the rupture
    processes of a bulklike polyethylene knot
    J PHYS CHEM B 105 (28): 6495-6499 JUL 19 2001
  22. Mantz YA, Geiger FM, Molina LT, et al.
    First-principles theoretical study of molecular HCl adsorption
    on a hexagonal ice (0001) surface
    J PHYS CHEM A 105 (29): 7037-7046 JUL 26 2001
  23. Lozovoi AY, Alavi A, Kohanoff J, et al.
    Ab initio simulation of charged slabs at constant chemical
    potential
    J CHEM PHYS 115 (4): 1661-1669 JUL 22 2001
  24. Balan E, Mauri F, Muller JP, et al.
    First principles study of water adsorption on the (100) surface
    of zircon: Implications for zircon dissolution
    AM MINERAL 86 (7-8): 910-914 JUL-AUG 2001
  25. Profeta M, Mauri F
    Theory of resonant Raman scattering of tetrahedral amorphous
    carbon
    PHYS REV B 6324 (24): 5415-+ JUN 15 2001
  26. Kuo IF, Tobias DJ
    Electronic polarization and hydration of the dimethyl phosphate
    anion: An ab initio molecular dynamics study
    J PHYS CHEM B 105 (24): 5827-5832 JUN 21 2001
  27. Sulpizi M, Schelling P, Folkers G, et al.
    The rational of catalytic activity of herpes simplex virus
    thymidine kinase - A combined biochemical and quantum chemical
    study
    J BIOL CHEM 276 (24): 21692-21697 JUN 15 2001
  28. Raugei S, Klein ML
    An ab initio study of water molecules in the bromide ion
    solvation shell
    J CHEM PHYS 116 (1): 196-202 JAN 1 2002
  29. Pagliai M, Raugei S, Cardini G, et al.
    Car-Parrinello molecular dynamics of the S(N)2 reaction
    Cl-+Cl2CH2
    PHYS CHEM CHEM PHYS 3 (22): 4870-4873 2001
  30. Hwang GS, Shin CB
    Dissociative adsorption of H-2 on the H/Si(100) surface - The
    effect of intradimer pi-bonding disruption
    J ELECTROCHEM SOC 148 (12): G692-G694 DEC 2001
  31. Rohrig UF, Frank I
    First-principles molecular dynamics study of a polymer under
    tensile stress
    J CHEM PHYS 115 (18): 8670-8674 NOV 2001
  32. Fois E, Gamba A, Tabacchi G, et al.
    On the collective properties of water molecules in
    one-dimensional zeolitic channels
    PHYS CHEM CHEM PHYS 3 (18): 4158-4163 SEP 15 2001
  33. Izvekov S, Voth GA
    Ab initio molecular dynamics simulation of the Ag(111)-water
    interface
    J CHEM PHYS 115 (15): 7196-7206 OCT 15 2001
  34. Jones RO, Clare BW, Jennings PJ
    Si-H clusters, defects, and hydrogenated silicon - art. no.
    125203
    PHYS REV B 6412 (12): 5203-+ SEP 15 2001
  35. Jones RO, Ballone P
    Density functional calculations for polymers and clusters -
    progress and limitations
    COMP MATER SCI 22 (1-2): 1-6 NOV 2001
  36. Ikeda T
    Pressure-induced phase transition of hydrogen sulfide at low
    temperature: Role of the hydrogen bond and short S-S contacts -
    art. no. 104103
    PHYS REV B 6410 (10): 4103-+ SEP 1 2001
  37. Rovira C, Kunc K, Hutter J, et al.
    Structural and electronic properties of co-corrole, co-corrin,
    and co-porphyrin
    INORG CHEM 40 (1): 11-17 JAN 1 2001
  38. Benoit M, Ispas S, Tuckerman ME
    Structural properties of molten silicates from ab initio
    molecular-dynamics simulations: Comparison between
    CaO-Al2O3-SiO2 and SiO2 - art. no. 224205
    PHYS REV B 6422 (22): 4205-+ DEC 1 2001
  39. Ispas S, Benoit M, Jund P, et al.
    Structural and electronic properties of the sodium
    tetrasilicate glass Na2Si4O9 from classical and ab initio
    molecular dynamics simulations - art. no. 214206
    PHYS REV B 6421 (21): 4206-+ DEC 1 2001
  40. Benoit DM, Sebastiani D, Parrinello M
    Accurate total energies without self-consistency -
    PHYS REV LETT 8722 (22): 6401-+ NOV 26 2001
  41. Munch W, Kreuer KD, Silvestri W, et al.
    The diffusion mechanism of an excess proton in imidazole
    molecule chains: first results of an ab initio molecular
    dynamics study
    SOLID STATE IONICS 145 (1-4): 437-443 DEC 2001
  42. Mantz YA, Geiger FM, Molina LT, et al.
    The interaction of HCl with the (0001) face of hexagonal ice
    studied theoretically via Car-Parrinello molecular dynamics
    CHEM PHYS LETT 348 (3-4): 285-292 NOV 9 2001
  43. Levelut C, Cabaret D, Benoit M, et al.
    Multiple scattering calculations of the XANES SiK-edge in
    amorphous silica
    J NON-CRYST SOLIDS 293: 100-104 NOV 2001
  44. Rovira C, Novoa JJ, Ballone P
    Hydrogen bonding and collective proton modes in clusters and
    periodic layers of squaric acid: A density functional study
    J CHEM PHYS 115 (14): 6406-6417 OCT 8 2001
  45. Iarlori S, Ceresoli D, Bernasconi M, et al.
    Dehydroxylation and silanization of the surfaces of
    beta-cristobalite silica: An ab initio simulation
    J PHYS CHEM B 105 (33): 8007-8013 AUG 23 2001
  46. Kumeda Y, Wales DJ, Munro LJ
    Transition states and rearrangement mechanisms from hybrid
    eigenvector-following and density functional theory.
    Application to C10H10 and defect migration in crystalline
    silicon
    CHEM PHYS LETT 341 (1-2): 185-194 JUN 15 2001
  47. Buhl M, Parrinello M
    Medium effects on V-51 NMR chemical shifts: A density
    functional study
    CHEM-EUR J 7 (20): 4487-4494 OCT 15 2001
  48. Mercuri F, Mundy CJ, Parrinello M
    Formation of a reactive intermediate in molecular beam
    chemistry of sodium and water
    J PHYS CHEM A 105 (37): 8423-8427 SEP 20 2001

  49. Filippone F, Parrinello M
    Vibrational analysis from linear response theory
    CHEM PHYS LETT 345 (1-2): 179-182 SEP 7 2001

  50. Passerone D, Atkah D, Parrinello M
    Action-derived molecular dynamics: A powerful tool for
    investigating rare events.
    ABSTR PAP AM CHEM S 222: 175-PHYS Part 2 AUG 2001
  51. Passerone D, Parrinello M
    Action-derived molecular dynamics in the study of rare events -
    art. no. 108302
    PHYS REV LETT 8710 (10): 8302-+ SEP 3 2001
  52. Weiss H, Boero M, Parrinello M
    Car-Parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis
    MACROMOL SYMP 173: 137-147 JUL 2001
  53. Iarlori S, Ceresoli D, Bernasconi M, et al.
    Dehydroxylation and silanization of the surfaces of
    beta-cristobalite silica: An ab initio simulation
    J PHYS CHEM B 105 (33): 8007-8013 AUG 23 2001
  54. Kruger D, Fuchs H, Rousseau R, et al.
    Interaction of short-chain alkane thiols and thiolates with
    small gold clusters: Adsorption structures and energetics
    J CHEM PHYS 115 (10): 4776-4786 SEP 8 2001
  55. Mortensen JJ, Parrinello M
    Localized non-orthogonal orbitals in silicon
    J PHYS-CONDENS MAT 13 (25): 5731-5741 JUN 25 2001
  56. Boero M, Terakura K, Ikeshoji T, et al.
    Water at supercritical conditions: A first principles study
    J CHEM PHYS 115 (5): 2219-2227 AUG 1 2001
  57. Filippone F, Meloni S, Parrinello M
    A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations
    J CHEM PHYS 115 (2): 636-642 JUL 8 2001
  58. Rovira C, Schulze B, Eichinger M, et al.
    Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: A QM/MM density functional study
    BIOPHYS J 81 (1): 435-445 JUL 2001
  59. Romero AH, Silvestrelli PL, Parrinello M
    Compton scattering and the character of the hydrogen bond in
    ice I-h
    J CHEM PHYS 115 (1): 115-123 JUL 1 2001
  60. Boero M, Parrinello M, Weiss H, et al.
    A first principles exploration of a variety of active surfaces and catalytic sites in Ziegler-Natta heterogeneous catalysis
    J PHYS CHEM A 105 (21): 5096-5105 MAY 31 2001
  61. Tobias DJ, Jungwirth P, Parrinello M
    Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl-(H2O)(6) complex
    J CHEM PHYS 114 (16): 7036-7044 APR 22 2001
  62. Sebastiani D, Parrinello M
    A new ab-initio approach for NMR chemical shifts in periodic
    systems
    J PHYS CHEM A 105 (10): 1951-1958 MAR 15 2001
  63. Molteni C, Martonak R, Parrinello M
    First principles molecular dynamics simulations of
    pressure-induced structural transformations in silicon clusters
    J CHEM PHYS 114 (12): 5358-5365 MAR 22 2001
  64. Martonak R, Molteni C, Parrinello M
    A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster
    COMP MATER SCI 20 (3-4): 293-299 MAR 2001
  65. Molteni C, Frank I, Parrinello M
    Modelling photoreactions in proteins by density functional
    theory
    COMP MATER SCI 20 (3-4): 311-317 MAR 2001
  66. Meregalli V, Parrinello M
    Review of theoretical calculations of hydrogen storage in carbon-based materials
    APPL PHYS A-MATER 72 (2): 143-146 FEB 2001
  67. Meregalli V, Parrinello M
    An anomalous alloy: YxSi1-x
    SOLID STATE COMMUN 117 (7): 441-444 2001
2000     index
  1. Andreoni W, Curioni A, Gronbeck H
    Density functional theory approach to thiols and disulfides on gold: Au(111) surface and clustersINT
    J QUANTUM CHEM 80 (4-5): 598-608 NOV-DEC 2000
  2. Colle R, Curioni A
    Density-functional theory and Car-Parrinello study of electronic, structural, and dynamical properties of the hexapyrrole molecule
    J PHYS CHEM A 104 (37): 8546-8550 SEP 21 2000
  3. Mundy CJ, Hutter J, Parrinello M
    Microsolvation and chemical reactivity of sodium and water clusters
    J AM CHEM SOC 122 (19): 4837-4838 MAY 17 2000
  4. Berghold G, Mundy CJ, Romero AH, et al.
    General and efficient algorithms for obtaining maximally localized Wannier functions
    PHYS REV B 61 (15): 10040-10048 APR 15 2000
  5. Geissler PL, Dellago C, Chandler D, et al.
    Ab initio analysis of proton transfer dynamics in (H2O)(3)H+
    CHEM PHYS LETT 321 (3-4): 225-230 APR 28 2000
  6. Andreoni W, Curioni A
    New advances in chemistry and materials science with CPMD and parallel computing
    PARALLEL COMPUT 26 (7-8): 819-842 JUL 2000
  7. Hass KC, Schneider WF, Curioni A, et al.
    First-principles molecular dynamics simulations of H2O on alpha-Al2O3 (0001)
    J PHYS CHEM B 104 (23): 5527-5540 JUN 15 2000
  8. Curioni A, Andreoni W
    The organic-cathode interface in Alq(3)-based organic light-emitting devices: new insights from ab-initio molecular dynamics
    SYNTHETIC MET 111: 299-301 JUN 1 2000
  9. Gronbeck H, Curioni A, Andreoni W
    Thiols and disulfides on the Au(111) surface: The headgroup-gold interaction
    J AM CHEM SOC 122 (16): 3839-3842 APR 26 2000
  10. Gronbeck H, Andreoni W
    Gold and platinum microclusters and their anions: comparison of structural and electronic properties
    CHEM PHYS 262 (1): 1-14 Sp. Iss. SI DEC 1 2000
  11. Carloni P, Sprik M, Andreoni W
    Key steps of the cis-platin-DNA interaction: Density functional theory-based molecular dynamics simulations
    J PHYS CHEM B 104 (4): 823-835 FEB 3 2000
  12. Ballone P, Marchi M, Branca C, et al.
    Structural and vibrational properties of trehalose: A density functional study
    J PHYS CHEM B 104 (26): 6313-6317 JUL 6 2000
  13. Doclo K, Rothlisberger U
    Conformational equilibria of peroxynitrous acid in water: A first-principles molecular dynamics study
    J PHYS CHEM A 104 (27): 6464-6469 JUL 13 2000
  14. Cooper NC, Goringe CM, McKenzie DR
    Density functional theory modelling of amorphous silicon
    COMP MATER SCI 17 (1): 1-6 JAN 2000
  15. Jenkins SJ, King DA
    Pentaprismane and hypostrophene from first-principles, with plane waves

    CHEM PHYS LETT 317 (3-5): 381-387 FEB 4 2000
  16. Rousseau R, Marx D
    The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH
    J CHEM PHYS 112 (2): 761-769 JAN 8 2000
  17. Woo TK, Pioda G, Rothlisberger U, et al.
    Chiral palladium(II)-bis(trichlorosilyl) complexes. Synthesis, structure, and combined QM/MM computational studies
    ORGANOMETALLICS 19 (11): 2144-2152 MAY 29 2000
  18. Tuckerman M, Marx D, Parrinello M
    Solvation and transport of hydronium and hydroxyl ions in water studied by ab initio dynamics and ab initio path integrals.
    ABSTR PAP AM CHEM S 220: 241-PHYS Part 2 AUG 20 2000
  19. Ikeda T, Sprik M, Terakura K, et al.
    Hydrogen elimination and solid-state reaction in hydrogen-bonded systems under pressure: The case of HBr
    J PHYS CHEM B 104 (49): 11801-11804 DEC 14 2000
  20. Mohr M, Marx D, Parrinello M, et al.
    Solvation of radical cations in water-reactive or unreactive solvation?
    CHEM-EUR
    J 6 (21): 4009-4015 NOV 3 2000
  21. Rovira C, Parrinello M
    First-principles molecular dynamics simulations of models for the myoglobin active center INT
    J QUANTUM CHEM 80 (6): 1172-1180 Sp. Iss. SI DEC 20 2000
  22. Putrino A, Sebastiani D, Parrinello M
    Generalized variational density functional perturbation theory
    J CHEM PHYS 113 (17): 7102-7109 NOV 1 2000
  23. Parrinello M
    Simulating complex systems without adjustable parameters
    COMPUT SCI ENG 2 (6): 22-27 NOV-DEC 2000
  24. Boero M, Terakura K, Ikeshoji T, et al.
    Hydrogen bonding and dipole moment of water at supercritical conditions: A first-principles molecular dynamics study
    PHYS REV LETT 85 (15): 3245-3248 OCT 9 2000
  25. Romero AH, Silvestrelli PL, Parrinello M Compton anisotropy from Wannier functions in the case of ice I-h
    PHYS STATUS SOLIDI B 220 (1): 703-708 JUL 2000
  26. Rousseau R, Boero M, Bernasconi M, et al.
    Ab initio simulation of phase transitions and dissociation of H2S at high pressure
    PHYS REV LETT 85 (6): 1254-1257 AUG 7 2000
  27. Billas IML, Massobrio C, Boero M, et al.
    First principles calculations of iron-doped heterofullerenes
    COMP MATER SCI 17 (2-4): 191-195 JUN 2000
  28. Rousseau R, Marx D
    Exploring the electronic structure of elemental lithium: From small molecules to nanoclusters, bulk metal, and surfaces
    CHEM-EUR
    J 6 (16): 2982-2993 AUG 18 2000
  29. Yarne DA, Tuckerman ME, Klein ML
    Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations
    CHEM PHYS 258 (2-3): 163-169 AUG 15 2000
  30. Bernasconi M, Gaito S, Benedek G
    Clathrates as effective p-type and n-type tetrahedral carbon semiconductors
    PHYS REV B 61 (19): 12689-12692 MAY 15 2000
  31. Haase F, Sauer J
    Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure
    MICROPOR MESOPOR MAT 35-6: 379-385 APR 2000
  32. Sigel H, Saha A, Saha N, et al.
    Evaluation of intramolecular equilibria in complexes formed between substituted imidazole ligands and nickel(II), copper(II) or zinc(II)
    J INORG BIOCHEM 78 (2): 129-137 JAN 30 2000
  33. Ballone P, Montanari B, Jones RO
    Density functional study of carbonic acid clusters
    J CHEM PHYS 112 (15): 6571-6575 APR 15 2000
  34. Ballone P, Montanari B, Jones RO
    Catalytic-reactions of living polymers: Density functional study of reactivity of phenol and phenoxides with the cyclic tetramer of polycarbonate
    J PHYS CHEM A 104 (12): 2793-2798 MAR 30 2000
  35. Saitta AM, Klein ML
    First-principles study of bond rupture of entangled polymer chains
    J PHYS CHEM B 104 (10): 2197-2200 MAR 16 2000
  36. McKenzie DR, Gerstner EG, Merchant AR, et al.
    The electronic structure and memory device applications of tetrahedral amorphous carbon INT
    J MOD PHYS B 14 (2-3): 230-241 JAN 30 2000
  37. Piana S, Carloni P
    Conformational flexibility of the catalytic Asp dyad in HIV-1 protease: an ab initio study on the free enzyme PROTEINS 39 (1): 26-36 APR 1 2000
  38. Frank I
    Ab-initio simulation of radical reactions in the atmosphere
    J INFORM REC 25 (1-2): 137-145 2000
  39. Trout BL, Suits BH, Gorte RJ, et al.
    Molecular motions of hydrogen bonded CH3CN in the zeolite chabazite: Comparison of first-principles molecular dynamics simulations with results from H-1, H-2, and C-13 NMR
    J PHYS CHEM B 104 (49): 11734-11747 DEC 14 2000
  40. Mantz YA, Geiger FM, Molina LT, et al.
    First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice
    J CHEM PHYS 113 (23): 10733-10743 DEC 15 2000
  41. Doltsinis NL, Sprik M
    Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods
    CHEM PHYS LETT 330 (5-6): 563-569 NOV 17 2000
  42. Sulpizi M, Carloni P
    Cation-pi versus OH-pi interactions in proteins: A density functional study
    J PHYS CHEM B 104 (43): 10087-10091 NOV 2 2000
  43. Hall RJ, Hindle SA, Burton NA, et al.
    Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase
    J COMPUT CHEM 21 (16): 1433-1441 DEC 2000
  44. Burckhardt U, Casty GL, Tilley TD, et al.
    Ditantalum hydride complexes with bridging (2,6-(Pr2C6H3)-Pr-i)NSiHPh silanimine ligands resulting from PhSiH3-imido ligand coupling. A combined spectroscopic and theoretical investigation
    ORGANOMETALLICS 19 (19): 3830-3841 SEP 18 2000
  45. Pantano S, Alber F, Carloni P
    Proton dynamics in an enzyme model substrate: an ab initio molecular dynamics study
    J MOL STRUC-THEOCHEM 530 (1-2): 177-181 SEP 18 2000
  46. VandeVondele J, Rothlisberger U
    Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials
    J CHEM PHYS 113 (12): 4863-4868 SEP 22 2000
  47. Kaupp M, Rovira C, Parrinello M
    Density functional study of O-17 NMR chemical shift and nuclear quadrupole coupling tensors in oxyheme model complexes
    J PHYS CHEM B 104 (21): 5200-5208 JUN 1 2000
  48. Billas IML, Tast F, Branz W, et al.
    Experimental and computational studies of Si-doped fullerenes
    EUR PHYS
    J D 9 (1-4): 337-340 Sp. Iss. SI DEC 1999
  49. Mundy CJ, Hutter J, Parrinello M
    Microsolvation and chemical reactivity of sodium and water clusters
    J AM CHEM SOC 122 (19): 4837-4838 MAY 17 2000
  50. Boero M, Terakura K, Ikeshoji T, et al.
    Car-Parrinello simulation of water at supercritical conditions
    PROG THEOR PHYS SUPP (138): 259-261 2000
  51. Krack M, Parrinello M
    All-electron ab-initio molecular dynamics
    PHYS CHEM CHEM PHYS 2 (10): 2105-2112 2000
  52. Rothlisberger U, Carloni P, Doclo K, et al.
    A comparative study of galactose oxidase and active site analogs based on QM/MM Car Parrinello simulations
    J BIOL INORG CHEM 5 (2): 236-250 APR 2000
  53. Ceresoli D, Bernasconi M, Iarlori S, et al.
    Two-membered silicon rings on the dehydroxylated surface of silica
    PHYS REV LETT 84 (17): 3887-3890 APR 24 2000
  54. Mortensen JJ, Parrinello M
    A density functional theory study of a silica-supported zirconium monohydride catalyst for depolymerization of polyethylene
    J PHYS CHEM B 104 (13): 2901-2907 APR 6 2000
  55. Zimmer F, Ballone P, Maier J, et al.
    Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI
    J CHEM PHYS 112 (14): 6416-6423 APR 8 2000
  56. Qteish A, Parrinello M
    Stability and structural properties of the SC16 phase of ZnS under high pressure
    PHYS REV B 61 (10): 6521-6524 MAR 1 2000
  57. Marx D, Tuckerman ME, Parrinello M
    Solvated excess protons in water: quantum effects on the hydration structure
    J PHYS-CONDENS MAT 12 (8A): A153-A159 FEB 28 2000
  58. Boero M, Parrinello M, Huffer S, et al.
    First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis
    J AM CHEM SOC 122 (3): 501-509 JAN 26 2000
  59. Martonak R, Molteni C, Parrinello M
    Ab initio molecular dynamics with a classical pressure reservoir: Simulation of pressure-induced amorphization in a Si35H36 cluster
    PHYS REV LETT 84 (4): 682-685 JAN 24 2000
  60. Rovira C, Parrinello M
    Harmonic and anharmonic dynamics of Fe-CO and Fe-O-2 in heme models
    BIOPHYS
    J 78 (1): 93-100 Part 1 JAN 2000
  61. Zimmer F, Ballone P, Parrinello M, et al.
    The conductivity anomaly in PbF2: a numerical investigation by classical MD and MC simulations
    SOLID STATE IONICS 127 (3-4): 277-284 JAN 2000
1999     index
  1. Eichinger M, Tavan P, Hutter J, et al.
    A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
    J CHEM PHYS 110 (21): 10452-10467 JUN 1 1999
  2. Alavi A, Hu P, Deutsch T, Silvestrelli P L and Hutter J,
    CO oxidation on Pt(111): An ab initio density functional theory study
    Phys. Rev. Lett. 80 (16): 3650-3653 1998
  3. Batirev I G, Alavi A, Finnis W and Deutsch T
    First-Principles Calculations of the Ideal Cleavage Energy of Bulk Niobium(111)/alpha -Alumina(0001) Interfaces
    Phys. Rev. Lett. 82 (7): 1510-1513 FEB 1999
  4. Molteni C, Frank I, Parrinello M
    An excited state density functional theory study of the rhodopsin chromophore
    J AM CHEM SOC 121 (51): 12177-12183 DEC 29 1999
  5. Bruge F, Bernasconi M, Parrinello M
    Ab initio simulation of rotational dynamics of solvated ammonium ion in water
    J AM CHEM SOC 121 (47): 10883-10888 DEC 1 1999
  6. Parrinello M
    Water in the gaseous and in condensed phases.
    ABSTR PAP AM CHEM S 218: 57-PHYS Part 2 AUG 22 1999
  7. Benoit M, Marx D, Parrinello M
    The role of quantum effects and ionic defects in high-density ice
    SOLID STATE IONICS 125 (1-4): 23-29 OCT 1999
  8. Gambirasio A, Bernasconi M
    Ab initio study of boron doping in tetrahedral amorphous carbon
    PHYS REV B 60 (17): 12007-12014 NOV 1 1999
  9. Billas IML, Massobrio C, Boero M, et al.
    First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2
    J CHEM PHYS 111 (15): 6787-6796 OCT 15 1999
  10. Boero M, Parrinello M, Terakura K
    Ziegler-Natta heterogeneous catalysis by first principles computer experiments
    SURF SCI 438 (1-3): 1-8 SEP 10 1999
  11. Frank I, Marx D, Parrinello M
    First-principles molecular dynamics study of a photochromic molecular crystal
    J PHYS CHEM A 103 (36): 7341-7344 SEP 9 1999
  12. Rousseau R, Boero M, Bernasconi M, et al.
    Static structure and dynamical correlations in high pressure H2S
    PHYS REV LETT 83 (11): 2218-2221 SEP 13 1999
  13. Raugei S, Silvestrelli PL, Parrinello M
    Pressure-induced frustration and disorder in Mg(OH)(2) and Ca(OH)(2)
    PHYS REV LETT 83 (11): 2222-2225 SEP 13 1999
  14. Rovira C, Carloni P, Parrinello M
    The iron-sulfur bond in cytochrome c
    J PHYS CHEM B 103 (33): 7031-7035 AUG 19 1999
  15. Trout BL, Parrinello M
    Analysis of the dissociation of H2O in water using first-principles molecular dynamics
    J PHYS CHEM B 103 (34): 7340-7345 AUG 26 1999
  16. Silvestrelli PL, Parrinello M
    Structural, electronic, and bonding properties of liquid water from first principles
    J CHEM PHYS 111 (8): 3572-3580 AUG 22 1999
  17. Saitta AM, Klein ML
    Evolution of fragments formed at the rupture of a knotted alkane molecule
    J AM CHEM SOC 121 (50): 11827-11830 DEC 22 1999
  18. Raugei S, Cardini G, Schettino V
    An ab initio molecular dynamics study of the S(N)2 reaction Cl-+CH3Br -> CH3Cl+Br-
    J CHEM PHYS 111 (24): 10887-10894 DEC 22 1999
  19. Sullivan DM, Bagchi K, Tuckerman ME, et al.
    Ab initio molecular dynamics study of crystalline nitric acid trihydrate
    J PHYS CHEM A 103 (43): 8678-8683 OCT 28 1999
  20. McKenzie DR, Goringe CM
    Carbon structures containing negatively curved sheets
    FULLERENE SCI TECHN 7 (6): 1145-1149 1999
  21. Benco L, Demuth T, Hafner J, et al.
    Bronsted acid sites in gmelinite
    J CHEM PHYS 111 (16): 7537-7545 OCT 22 1999
  22. Rousseau R, Marx D
    The role of quantum and thermal fluctuations upon properties of lithium clusters
    J CHEM PHYS 111 (11): 5091-5101 SEP 15 1999
  23. Alber F, Folkers G, Carloni P
    Dimethyl phosphate: Stereoelectronic versus environmental effects
    J PHYS CHEM B 103 (29): 6121-6126 JUL 22 1999
  24. Quartieri S, Sani A, Vezzalini G, et al.
    One-dimensional ice in bikitaite: single-crystal X-ray diffraction, infra-red spectroscopy and ab-initio molecular dynamics studies
    MICROPOR MESOPOR MAT 30 (1): 77-87 AUG 1999
  25. Filippone F, Gianturco FA
    Screening ionic motion in sodalite cages: A dynamical study
    J CHEM PHYS 111 (6): 2761-2769 AUG 8 1999
  26. Fois E, Tabacchi G, Quartieri S, et al.
    Dipolar host guest interactions and geometrical confinement at the basis of the stability of one-dimensional ice in zeolite bikitaite
    J CHEM PHYS 111 (1): 355-359 JUL 1 1999
  27. Marx D, Tuckerman ME, Martyna GJ
    Quantum dynamics via adiabatic ab initio centroid molecular dynamics
    COMPUT PHYS COMMUN 118 (2-3): 166-184 MAY 1999
  28. Billas IML, Branz W, Malinowski N, et al.
    Experimental and computational studies of heterofullerenes
    NANOSTRUCT MATER 12 (5-8): 1071-1076 Part B Sp. Iss. SI JUL 1999
  29. Ramaniah LM, Bernasconi M, Parrinello M
    Ab initio molecular-dynamics simulation of K+ solvation in water
    J CHEM PHYS 111 (4): 1587-1591 JUL 22 1999
  30. Ikeda T, Sprik M, Terakura K, et al.
    Pressure-induced structural and chemical changes of solid HBr
    J CHEM PHYS 111 (4): 1595-1607 JUL 22 1999
  31. Silvestrelli PL, Parrinello M
    Water molecule dipole in the gas and in the liquid phase (vol 82, pg 3308, 1999)
    PHYS REV LETT 82 (26): 5415-5415 JUN 28 1999
  32. Eichinger M, Tavan P, Hutter J, et al.
    A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
    J CHEM PHYS 110 (21): 10452-10467 JUN 1 1999
  33. Silvestrelli PL, Parrinello M
    Water molecule dipole in the gas and in the liquid phase
    PHYS REV LETT 82 (16): 3308-3311 APR 19 1999
  34. Ikeda T, Sprik M, Terakura K, et al.
    Pressure-induced structural changes of HBr
    PHYSICA B 265 (1-4): 101-104 APR 1999
  35. Marx D, Parrinello M
    Molecular spectroscopy - CH5+: The Cheshire cat smiles
    SCIENCE 284 (5411): 59-+ APR 2 1999
  36. Bruge F, Bernasconi M, Parrinello M
    Density-functional study of hydration of ammonium in water clusters
    J CHEM PHYS 110 (10): 4734-4736 MAR 8 1999
  37. Marx D, Tuckerman ME, Hutter J, et al.
    The nature of the hydrated excess proton in water
    NATURE 397 (6720): 601-604 FEB 18 1999
  38. Stapper G, Bernasconi M, Nicoloso N, et al.
    Ab initio study of structural and electronic properties of yttria-stabilized cubic zirconia
    PHYS REV B 59 (2): 797-810 JAN 1 1999
  39. Rovira C, Parrinello M
    Factors influencing ligand-binding properties of heme models: A first principles study of picket-fence and protoheme complexes
    CHEM-EUR
    J 5 (1): 250-262 JAN 1999
  40. Cavazzoni C, Chiarotti GL, Scandolo S, et al.
    Superionic and metallic states of water and ammonia at giant planet conditions
    SCIENCE 283 (5398): 44-46 JAN 1 1999
  41. Montanari B, Ballone P, Jones RO
    Density functional study of polycarbonate. 2. Crystalline analogs, cyclic oligomers, and their fragments
    MACROMOLECULES 32 (10): 3396-3404 MAY 18 1999
  42. Rothlisberger U, Carloni P
    Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase INT
    J QUANTUM CHEM 73 (2): 209-218 MAY 20 1999
  43. Fois E, Gamba A
    Dynamical host/guest interactions in zeolites: Framework isotope effects on proton transfer studied by Car-Parrinello molecular dynamics
    J PHYS CHEM B 103 (11): 1794-1799 MAR 18 1999
  44. Marx D
    Theoretical chemistry 1998
    NACHR CHEM TECH LAB 47 (2): 186-195 FEB 1999
  45. Jones RO
    Density functional study of carbon clusters C-2n (2 <= n <= 16). I. Structure and bonding in the neutral clusters
    J CHEM PHYS 110 (11): 5189-5200 MAR 15 1999
  46. Marx D, Tuckerman ME, Hutter J, et al.
    The nature of the hydrated excess proton in water
    NATURE 397 (6720): 601-604 FEB 18 1999
1998     index
  1. Gronbeck H, Rosen A, Andreoni W
    Structural, electronic, and vibrational properties of neutral and charged Nb-n (n = 8,9,10) clusters
    PHYS REV A 58 (6): 4630-4636 DEC 1998
  2. Andreoni W
    Computational approach to the physical chemistry of fullerenes and their derivatives
    ANNU REV PHYS CHEM 49: 405-+ 1998
  3. Andreoni W
    Density-functional theory and molecular dynamics: A new perspective for simulations of biological systems
    PERSPECT DRUG DISCOV 9-11: 161-167 JAN 1998
  4. Hass KC, Schneider WF, Curioni A, et al.
    The chemistry of water on alumina surfaces: Reaction dynamics from first principles
    SCIENCE 282 (5387): 265-268 OCT 9 1998
  5. Curioni A, Boero M, Andreoni W
    Alq(3): ab initio calculations of its structural and electronic properties in neutral and charged states
    CHEM PHYS LETT 294 (4-5): 263-271 SEP 18 1998
  6. Colle R, Curioni A
    Density-functional theory study of electronic and structural properties of doped polypyrroles
    J AM CHEM SOC 120 (19): 4832-4839 MAY 20 1998
  7. Curioni A, Andreoni W, Treusch R, et al.
    Atom-resolved electronic spectra for Alq(3) from theory and experiment
    APPL PHYS LETT 72 (13): 1575-1577 MAR 30 1998
  8. Meijer EJ, Sprik M
    Ab initio molecular dynamics study of the reaction of water with formaldehyde in sulfuric acid solution
    J AM CHEM SOC 120 (25): 6345-6355 JUL 1 1998
  9. Berghold G, Hutter J, Parrinello M
    Grid-free DFT implementation of local and gradient-corrected XC functionals
    THEOR CHEM ACC 99 (5): 344-346 SEP 1998
  10. Hartwigsen C, Goedecker S, Hutter J
    Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
    PHYS REV B 58 (7): 3641-3662 AUG 15 1998
  11. Rovira C, Kunc K, Hutter J, et al.
    A comparative study of O-2, CO, and NO binding to iron-porphyrin INT
    J QUANTUM CHEM 69 (1): 31-35 JUL 15 1998
  12. Frank I, Hutter J, Marx D, et al.
    Molecular dynamics in low-spin excited states
    J CHEM PHYS 108 (10): 4060-4069 MAR 8 1998
  13. Andreoni W, Curioni A
    Ab initio approach to the structure and dynamics of metallofullerenes
    APPL PHYS A-MATER 66 (3): 299-306 MAR 1998
  14. Ikeda T, Sprik M, Terakura K, et al.
    Pressure effects on hydrogen bonding in the disordered phase of solid HBr
    PHYS REV LETT 81 (20): 4416-4419 NOV 16 1998
  15. Ramaniah LM, Bernasconi M, Parrinello M
    Density-functional study of hydration of sodium in water clusters
    J CHEM PHYS 109 (16): 6839-6843 OCT 22 1998
  16. Berghold G, Hutter J, Parrinello M
    Grid-free DFT implementation of local and gradient-corrected XC functionals
    THEOR CHEM ACC 99 (5): 344-346 SEP 1998
  17. Rovira C, Parrinello M
    Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes INT
    J QUANTUM CHEM 70 (2): 387-394 OCT 15 1998
  18. Termath V, Haase F, Sauer J, et al.
    Understanding the nature of water bound to solid acid surfaces. Ab initio simulation on HSAPO-34
    J AM CHEM SOC 120 (33): 8512-8516 AUG 26 1998
  19. Bernasconi M, Silvestrelli PL, Parrinello M
    Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice
    PHYS REV LETT 81 (6): 1235-1238 AUG 10 1998
  20. Rovira C, Kunc K, Hutter J, et al.
    A comparative study of O-2, CO, and NO binding to iron-porphyrin INT
    J QUANTUM CHEM 69 (1): 31-35 JUL 15 1998
  21. Trout BL, Parrinello M
    The dissociation mechanism of H2O in water studied by first-principles molecular dynamics
    CHEM PHYS LETT 288 (2-4): 343-347 MAY 22 1998
  22. Silvestrelli PL, Marzari N, Vanderbilt D, et al.
    Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon
    SOLID STATE COMMUN 107 (1): 7-11 1998
  23. Frank I, Parrinello M, Klamt A
    Insight into chemical reactions from first-principles simulations: The mechanism of the gas-phase reaction of OH radicals with ketones
    J PHYS CHEM A 102 (20): 3614-3617 MAY 14 1998
  24. Haase F, Sauer J
    The surface structure of sulfated zirconia: Periodic ab initio study of sulfuric acid adsorbed on ZrO2(101) and ZrO2(001)
    J AM CHEM SOC 120 (51): 13503-13512 DEC 30 1998
  25. Rousseau R, Dietrich G, Kruckeberg S, et al.
    Probing cluster structures with sensor molecules: methanol adsorbed onto gold clusters
    CHEM PHYS LETT 295 (1-2): 41-46 OCT 2 1998
  26. Sauer J, Schroder KP, Termath V
    Comparing the acidities of microporous aluminosilicate and silico-aluminophosphate catalysts: A combined quantum mechanics-interatomic potential function study
    COLLECT CZECH CHEM C 63 (9): 1394-1408 SEP 1998
  27. Kaschner R, Hohl D Density functional theory and biomolecules: A study of glycine,
    alanine, and their oligopeptides
    J PHYS CHEM A 102 (26): 5111-5116 JUN 25 1998
  28. Lamoen D, Persson BNJ
    Adsorption of potassium and oxygen on graphite: A theoretical study
    J CHEM PHYS 108 (8): 3332-3341 FEB 22 1998
  29. Montanari B, Ballone P, Jones RO
    Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
    J CHEM PHYS 108 (16): 6947-6951 APR 22 1998
  30. Rousseau R, Marx D
    Fluctuations and bonding in lithium clusters
    PHYS REV LETT 80 (12): 2574-2577 MAR 23 1998
  31. Boero M, Parrinello M, Terakura K
    First principles molecular dynamics study of Ziegler-Natta heterogeneous catalysis
    J AM CHEM SOC 120 (12): 2746-2752 APR 1 1998
  32. Benoit M, Marx D, Parrinello M
    Quantum effects on phase transitions in high-pressure ice
    COMP MATER SCI 10 (1-4): 88-93 FEB 1998
  33. Molteni C, Parrinello M
    Glucose in aqueous solution by first principles molecular dynamics
    J AM CHEM SOC 120 (9): 2168-2171 MAR 11 1998
  34. Benoit M, Marx D, Parrinello M
    Tunnelling and zero-point motion in high-pressure ice
    NATURE 392 (6673): 258-261 MAR 19 1998
  35. Frank I, Hutter J, Marx D, et al.
    Molecular dynamics in low-spin excited states
    J CHEM PHYS 108 (10): 4060-4069 MAR 8 1998
  36. Silvestrelli PL, Parrinello M
    Ab initio molecular dynamics simulation of laser melting of graphite
    J APPL PHYS 83 (5): 2478-2483 MAR 1 1998
1997     index
  1. Haskal EI, Curioni A, Seidler PF, et al.
    Lithium-aluminum contacts for organic light-emitting devices
    APPL PHYS LETT 71 (9): 1151-1153 SEP 1 1997
  2. Rovira C, Kunc K, Hutter J, et al.
    Equilibrium geometries and electronic structure of iron-porphyrin complexes: A density functional study
    J PHYS CHEM A 101 (47): 8914-8925 NOV 20 1997
  3. Jones RO, Lichtenstein A, Hutter J
    Density functional study of structure and bonding in lithium clusters Li-n and their oxides LinO
    J CHEM PHYS 106 (11): 4566-4574 MAR 15 1997
  4. Buhl M, Curioni A, Andreoni W
    Chemical shifts of diamagnetic azafullerenes: (C59N)(2) and C59HN
    CHEM PHYS LETT 274 (1-3): 231-234 AUG 1 1997
  5. Curioni A, Sprik M, Andreoni W, et al.
    Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane
    J AM CHEM SOC 119 (31): 7218-7229 AUG 6 1997
  6. Pichler T, Knupfer M, Golden MS, et al.
    On-ball doping of fullerenes: The electronic structure of C59N dimers from experiment and theory
    PHYS REV LETT 78 (22): 4249-4252 JUN 2 1997
  7. Carloni P, Andreoni W, Parrinello M
    Self-assembled peptide nanotubes from first principles PHYS REV LETT 79 (4): 761-764 JUL 28 1997
  8. Prassides K, Wudl F, Andreoni W
    Solid azafullerenes and azafullerides
    FULLERENE SCI TECHN 5 (4): 801-812 1997
  9. Gronbeck H, Rosen A, Andreoni W
    Theoretical study of chemisorption on niobium clusters: Carbon monoxide and oxygen
    Z PHYS D ATOM MOL CL 40 (1-4): 206-209 1997
  10. Gronbeck H, Andreoni W
    Theoretical study of (CO)(n) chemisorption on Pt and Pt-3: Structural, electronic and vibrational properties
    CHEM PHYS LETT 269 (3-4): 385-390 MAY 2 1997
  11. Boero M, Andreoni W
    Trimethylene isomers and propene: Structural and vibrational properties from density functional theory
    CHEM PHYS LETT 265 (1-2): 24-34 JAN 31 1997
  12. Stich I, Marx D, Parrinello M, et al.
    Protonated hydrogen clusters
    J CHEM PHYS 107 (22): 9482-9492 DEC 8 1997
  13. Mohr M, Zipse H, Marx D, et al.
    Interaction of alkene radical cations with solvent molecules as described with density functional theory
    J PHYS CHEM A 101 (47): 8942-8948 NOV 20 1997
  14. vonRosenvinge T, Parrinello M, Klein ML
    Ab initio molecular dynamics study of polyfluoride anions
    J CHEM PHYS 107 (19): 8012-8019 NOV 15 1997
  15. Debernardi A, Bernasconi M, Cardona M, et al.
    Infrared absorption in amorphous silicon from ab initio molecular dynamics
    APPL PHYS LETT 71 (18): 2692-2694 NOV 3 1997
  16. Silvestrelli PL, Bernasconi M, Parrinello M
    Ab initio infrared spectrum of liquid water
    CHEM PHYS LETT 277 (5-6): 478-482 OCT 17 1997
  17. Lippert G, Hutter J, Parrinello M
    A hybrid Gaussian and plane wave density functional scheme
    MOL PHYS 92 (3): 477-487 OCT 20 1997
  18. Zimmer F, Ballone P, Maier J, et al.
    Defect-defect interactions in ionic conductors: A classical MD and MC study
    BER BUNSEN PHYS CHEM 101 (9): 1333-1338 SEP 1997
  19. Haiber M, Ballone P, Parrinello M
    Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study
    AM MINERAL 82 (9-10): 913-922 SEP-OCT 1997
  20. Marx D, Parrinello M
    Structure and dynamics of protonated methane: CH5+ at finite temperatures
    Z PHYS D ATOM MOL CL 41 (4): 253-260 SEP 1997
  21. Molteni C, Parrinello M
    Condensed matter effects on the structure of crystalline glucose
    CHEM PHYS LETT 275 (3-4): 409-413 AUG 29 1997
  22. Silvestrelli PL, Alavi A, Parrinello M, et al. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study
    PHYS REV B 56 (7): 3806-3812 AUG 15 1997
  23. Marx D, Sprik M, Parrinello M
    Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
    CHEM PHYS LETT 273 (5-6): 360-366 JUL 25 1997
  24. Silvestrelli PL, Alavi A, Parrinello M
    Electrical-conductivity calculation in ab initio simulations of metals: Application to liquid sodium
    PHYS REV B 55 (23): 15515-15522 JUN 15 1997
  25. Rovira C, Ballone P, Parrinello M
    A density functional study of iron-porphyrin complexes
    CHEM PHYS LETT 271 (4-6): 247-250 JUN 13 1997
  26. Odelius M, Bernasconi M, Parrinello M
    Two dimensional ice adsorbed on mica surface
    PHYS REV LETT 78 (14): 2855-2858 APR 7 1997
  27. Parrinello M
    From silicon to RNA: The coming of age of ab initio molecular dynamics
    SOLID STATE COMMUN 102 (2-3): 107-120 APR 1997
  28. Rothlisberger U, Parrinello M
    Ab initio molecular dynamics simulation of liquid hydrogen fluoride
    J CHEM PHYS 106 (11): 4658-4664 MAR 15 1997
  29. Bernasconi M, Chiarotti GL, Focher P, et al.
    Solid-state polymerization of acetylene under pressure: Ab initio simulation
    PHYS REV LETT 78 (10): 2008-2011 MAR 10 1997
  30. von Rosenvinge T, Tuckerman ME, Klein ML
    Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results
    FARADAY DISCUSS (106): 273-289 1997
  31. Fois E, Gamba A, Maric D
    Structure and dynamics of nitrite sodalite. An ab initio study
    NUOVO CIMENTO D 19 (11): 1679-1685 NOV 1997
  32. Toth G
    Quantum chemical study of the different forms of nitric acid monohydrate
    J PHYS CHEM A 101 (47): 8871-8876 NOV 20 1997
  33. Rovira C, Kunc K, Hutter J, et al.
    Equilibrium geometries and electronic structure of iron-porphyrin complexes: A density functional study
    J PHYS CHEM A 101 (47): 8914-8925 NOV 20 1997
  34. Jones RO, Seifert G
    Structure and bonding in carbon clusters C-14 to C-24: Chains, rings, bowls, plates, and cages
    PHYS REV LETT 79 (3): 443-446 JUL 21 1997
  35. Haase F, Sauer J, Hutter J

    CHEM PHYS LETT 266 (3-4): 397-402 FEB 28 1997
  36. Marks NA, McKenzie DR, Pailthorpe BA, et al.
    Microscopic structure of tetrahedral amorphous carbon
    PHYS REV LETT 76 (5): 768-771 JAN 29 1996
  37. Tuckerman ME, Marx D, Klein ML, et al.
    On the quantum nature of the shared proton in hydrogen bonds
    SCIENCE 275 (5301): 817-820 FEB 7 1997
1996     index
  1. Brown CM, Cristofolini L, Kordatos K, et al.
    On the crystal structure of azafullerene (C59N)(2)
    CHEM MATER 8 (11): 2548-& NOV 1996
  2. Andreoni W, Curioni A, Holczer K, et al.
    Unconventional bonding of azafullerenes: Theory and experiment
    J AM CHEM SOC 118 (45): 11335-11336 NOV 13 1996
  3. Hutter J, Carloni P, Parrinello M
    Nonempirical calculations of a hydrated RNA duplex
    J AM CHEM SOC 118 (36): 8710-8712 SEP 11 1996
  4. Marchi M, Hutter J, Parrinello M
    A first principles investigation of the structure of a bacteriochlorophyll crystal
    J AM CHEM SOC 118 (33): 7847-7848 AUG 21 1996
  5. Goedecker S, Teter M, Hutter J
    Separable dual-space Gaussian pseudopotentials
    PHYS REV B 54 (3): 1703-1710 JUL 15 1996
  6. Sprik M, Hutter J, Parrinello M
    Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals
    J CHEM PHYS 105 (3): 1142-1152 JUL 15 1996
  7. Andreoni W, Curioni A
    Freedom and constraints of a metal atom encapsulated in fullerene cages
    PHYS REV LETT 77 (5): 834-837 JUL 29 1996
  8. Wengert S, Nesper R, Andreoni W, et al.
    Ionic diffusion in a ternary superionic conductor: An ab initio molecular dynamics study
    PHYS REV LETT 77 (25): 5083-5085 DEC 16 1996
  9. Carloni P, Andreoni W
    Platinum-modified nucleobase pairs in the solid state: A theoretical study
    J PHYS CHEM-US 100 (45): 17797-17800 NOV 7 1996
  10. Andreoni W, Giannozzi P, Armbruster JF, et al.
    Anomalous electronic behaviour of Na superfullerides: Theory and experiment
    EUROPHYS LETT 34 (9): 699-704 JUN 20 1996
  11. Giannozzi P, Andreoni W
    Effects of doping on the vibrational properties of C-60 from first principles: K6C60
    PHYS REV LETT 76 (26): 4915-4918 JUN 24 1996
  12. Prassides K, KeshavarzK M, Hummelen JC, et al.
    Isolation, structure, and electronic calculations of the heterofullerene salt K6C59N
    SCIENCE 271 (5257): 1833-1835 MAR 29 1996
  13. Bernasconi M, Benoit M, Parrinello M, et al.
    Ab-initio simulation of phase transformations under pressure
    PHYS SCRIPTA T66: 98-101 1996
  14. Silvestrelli PL, Alavi A, Parrinello M, et al.
    Ab initio molecular dynamics simulation of laser melting of silicon
    PHYS REV LETT 77 (15): 3149-3152 OCT 7 1996
  15. Hutter J, Carloni P, Parrinello M
    Nonempirical calculations of a hydrated RNA duplex
    J AM CHEM SOC 118 (36): 8710-8712 SEP 11 1996
  16. Lamoen D, Ballone P, Parrinello M
    Electronic structure, screening, and charging effects at a metal/organic tunneling junction: A first-principles study
    PHYS REV B 54 (7): 5097-5105 AUG 15 1996
  17. Marchi M, Hutter J, Parrinello M
    A first principles investigation of the structure of a bacteriochlorophyll crystal
    J AM CHEM SOC 118 (33): 7847-7848 AUG 21 1996
  18. Sprik M, Hutter J, Parrinello M
    Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals
    J CHEM PHYS 105 (3): 1142-1152 JUL 15 1996
  19. Silvestrelli PL, Alavi A, Parrinello M, et al.
    Nonmetal-metal transition in metal-molten-salt solutions
    PHYS REV B 53 (19): 12750-12760 MAY 15 1996
  20. Frank I, Marx D, Parrinello M
    Structure and electronic properties of quinizarin chemisorbed on alumina
    J CHEM PHYS 104 (20): 8143-8150 MAY 22 1996
  21. Bernasconi M, Parrinello M, Chiarotti GL, et al.
    Anisotropic a-C:H from compression of polyacetylene (vol 76, pg 2081, 1996)
    PHYS REV LETT 76 (21): 4099-4099 MAY 20 1996
  22. Benoit M, Bernasconi M, Parrinello M
    New high-pressure phase of ice
    PHYS REV LETT 76 (16): 2934-2936 APR 15 1996
  23. Lippert G, Hutter J, Ballone P, et al. Response function basis sets: Application to density functional calculations
    J PHYS CHEM-US 100 (15): 6231-6235 APR 11 1996
  24. Tuckerman ME, Marx D, Klein ML, et al.
    Efficient and general algorithms for path integral Car-Parrinello molecular dynamics
    J CHEM PHYS 104 (14): 5579-5588 APR 8 1996
  25. Silvestrelli PL, Alavi A, Parrinello M, et al.
    Hot electrons and the approach to metallic behaviour in K-x(KCl)(1-x)
    EUROPHYS LETT 33 (7): 551-556 MAR 1 1996
  26. Stich I, Parrinello M, Holender JM
    Dynamics, spin fluctuations, and bonding in liquid silicon
    PHYS REV LETT 76 (12): 2077-2080 MAR 18 1996
  27. Bernasconi M, Parrinello M, Chiarotti GL, et al.
    Anisotropic a-C:H from compression of polyacetylene
    PHYS REV LETT 76 (12): 2081-2084 MAR 18 1996
  28. Marx D, Parrinello M
    Ab initio path integral molecular dynamics: Basic ideas
    J CHEM PHYS 104 (11): 4077-4082 MAR 15 1996
  29. Marx D, Fois ES, Parrinello M
    Static and dynamic density functional investigation of hydrated beryllium dications INT
    J QUANTUM CHEM 57 (4): 655-662 FEB 15 1996
  30. Lamoen D, Parrinello M
    Geometry and electronic structure of porphyrins and porphyrazines
    CHEM PHYS LETT 248 (5-6): 309-315 JAN 19 1996
  31. Marx D, Parrinello M
    The effect of quantum and thermal fluctuations on the structure of the floppy molecule C2H3+
    SCIENCE 271 (5246): 179-181 JAN 12 1996
1995     index
  1. CURIONI A, GIANNOZZI P, HUTTER J, et al.
    C61H2 IN MOLECULAR AND SOLID-PHASES - DENSITY-FUNCTIONAL APPROACH TO STRUCTURAL AND ELECTRONIC-PROPERTIES
    J PHYS CHEM-US 99 (12): 4008-4014 MAR 23 1995
  2. MARX D, HUTTER J, PARRINELLO M
    DENSITY-FUNCTIONAL STUDY OF SMALL AQUEOUS BE2+ CLUSTERS

    CHEM PHYS LETT 241 (4): 457-462 JUL 28 1995
  3. HUTTER J, TUCKERMAN M, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .3. TECHNIQUES FOR ULTRASOFT PSEUDOPOTENTIALS
    J CHEM PHYS 102 (2): 859-871 JAN 8 1995
  4. CARLONI P, ANDREONI W, HUTTER J, et al.
    STRUCTURE AND BONDING IN CISPLATIN AND OTHER PT(II) COMPLEXES

    CHEM PHYS LETT 234 (1-3): 50-56 MAR 3 1995
  5. TORNAGHI E, ANDREONI W, CARLONI P, et al. v CARBOPLATIN VERSUS CISPLATIN - DENSITY-FUNCTIONAL APPROACH TO THEIR MOLECULAR-PROPERTIES
    CHEM PHYS LETT 246 (4-5): 469-474 DEC 1 1995
  6. ALAVI A, PARRINELLO M, FRENKEL D
    AB-INITIO CALCULATION OF THE SOUND-VELOCITY OF DENSE HYDROGEN - IMPLICATIONS FOR MODELS OF JUPITER
    SCIENCE 269 (5228): 1252-1254 SEP 1 1995
  7. LANGEL W, PARRINELLO M
    AB-INITIO MOLECULAR-DYNAMICS OF H2O ADSORBED ON SOLID MGO
    J CHEM PHYS 103 (8): 3240-3252 AUG 22 1995
  8. MARX D, HUTTER J, PARRINELLO M
    DENSITY-FUNCTIONAL STUDY OF SMALL AQUEOUS BE2+ CLUSTERS
  9. FRANK I, MARX D, PARRINELLO M
    FIRST PRINCIPLES INVESTIGATION OF QUINIZARIN CHEMISORBED ON ALPHA-AL2O3
    J AM CHEM SOC 117 (30): 8037-8038 AUG 2 1995
  10. TUCKERMAN M, LAASONEN K, SPRIK M, et al.
    AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE SOLVATION AND TRANSPORT OF HYDRONIUM AND HYDROXYL IONS IN WATER
    J CHEM PHYS 103 (1): 150-161 JUL 1 1995
  11. MARX D, PARRINELLO M
    STRUCTURAL QUANTUM EFFECTS AND 3-CENTER 2-ELECTRON BONDING IN CH5+
    NATURE 375 (6528): 216-218 MAY 18 1995
  12. TUCKERMAN M, LAASONEN K, SPRIK M, et al.
    AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE SOLVATION AND TRANSPORT OF H3O+ AND OH- IONS IN WATER
    J PHYS CHEM-US 99 (16): 5749-5752 APR 20 1995
  13. BERNASCONI M, CHIAROTTIGL, FOCHER P, et al.
    FIRST-PRINCIPLE CONSTANT-PRESSURE MOLECULAR-DYNAMICS
    J PHYS CHEM SOLIDS 56 (3-4): 501-505 MAR-APR 1995
  14. HUTTER J, TUCKERMAN M, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .3. TECHNIQUES FOR ULTRASOFT PSEUDOPOTENTIALS
    J CHEM PHYS 102 (2): 859-871 JAN 8 1995
1994     index
  1. CURIONI A, ANDREONI W, HUTTER J, et al.
    DENSITY-FUNCTIONAL-THEORY-BASED MOLECULAR-DYNAMICS STUDY OF 1,3,5-TRIOXANE AND 1,3-DIOXOLANE PROTOLYSIS
    J AM CHEM SOC 116 (25): 11251-11255 DEC 14 1994
  2. HUTTER J, PARRINELLO M, VOGEL S
    EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS
    J CHEM PHYS 101 (5): 3862-3865 SEP 1 1994
  3. MARX D, PARRINELLO M
    AB-INITIO PATH-INTEGRAL MOLECULAR-DYNAMICS
    Z PHYS B CON MAT 95 (2): 143-144 JUL 1994
  4. TUCKERMAN ME, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .1. BASIC INTEGRATION TECHNIQUES
    J CHEM PHYS 101 (2): 1302-1315 JUL 15 1994
  5. TUCKERMAN ME, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .2. MULTIPLE TIME-SCALE TECHNIQUES
    J CHEM PHYS 101 (2): 1316-1329 JUL 15 1994
  6. TUCKERMAN ME, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .1. BASIC INTEGRATION TECHNIQUES
    J CHEM PHYS 101 (2): 1302-1315 JUL 15 1994
  7. TUCKERMAN ME, PARRINELLO M
    INTEGRATING THE CAR-PARRINELLO EQUATIONS .2. MULTIPLE TIME-SCALE TECHNIQUES
    J CHEM PHYS 101 (2): 1316-1329 JUL 15 1994
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