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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. 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
  2. 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
  3. 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
  4. 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
  5. 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
2007     index
  1. 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
  2. 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
  3. T. Ikeda, M. Boero and K. Terakura
    Hydration of Alkali Ions from First Principles Molecular Dynamics Revisited
    J. CHEM. PHYS. 126, 034501 2007
  4. M. Boero, F. L. Gervasio and M. Parrinello
    Charge Localisation and Hopping in DNA
    MOL. SIMUL. 33, 57 2007
  5. 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
  6. M. Boero
    Excess electron in water at different thermodynamic conditions
    J. PHYS. CHEM. A 111, 12248 2007
  7. 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
  8. 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
  9. 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
  10. 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)
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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)
  18. 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)
  19. 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)
  20. 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)
  21. 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)
  22. 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
  23. 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)
  24. 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)
  25. 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)
  26. 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)
  27. 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)
  28. 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)
  29. 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
  30. 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
  31. 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
  32. 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
  33. Yuan PF, Ding ZJ
    High-pressure phase transition of carbon disulfide
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 68 (10): 1841-1844 OCT 2007
  34. Lee HM, Kim D, Singh NJ, et al.
    Hydrated hydride anion clusters
    JOURNAL OF CHEMICAL PHYSICS 127 (16): Art. No. 164311 OCT 28 2007
  35. 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
  36. 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
  37. Shaw DM, Tse JS
    Vibrational dynamics in H+-substituted forsterite: A first-principles molecular dynamics study
    AMERICAN MINERALOGIST 92 (10): 1593-1600 OCT 2007
  38. Simon C, Ciccotti G, Klein ML
    Computing the acidity of liquids via ab initio molecular dynamics
    CHEMPHYSCHEM 8 (14): 2072-2076 OCT 8 2007
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. Gervasio FL
    Charge transfer mechanism in a PolydGpdCp fiber and in wet DNA
    COMPUTER PHYSICS COMMUNICATIONS 177 (1-2): 27-29 JUL 2007
  62. Torninaga H, Nagai M
    Theoretical study of methane reforming on molybdenum carbide
    APPLIED CATALYSIS A-GENERAL 328 (1): 35-42 AUG 31 2007
  63. 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
  64. 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
  65. 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
  66. Daku LML, Linares J, Boillot ML
    Ab inition static and molecular dynamics study of 4-styrylpyridine
    CHEMPHYSCHEM 8 (9): 1402-1416 JUN 25 2007
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. Aoki M, Amawashi H
    Dependence of band structures on stacking and field in layered graphene
    SOLID STATE COMMUNICATIONS 142 (3): 123-127 APR 2007
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. Stirling A, Bernasconi M, Parrinello M
    Defective pyrite (100) surface: An ab initio study
    PHYSICAL REVIEW B 75 (16): Art. No. 165406 APR 2007
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. Handgraaf JW, Meijer EJ
    Realistic modeling of ruthenium-catalyzed transfer hydrogenation
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (11): 3099-3103 MAR 21 2007
  98. 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
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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.
    A first principles study of the binding of formic acid in catalase complementing high resolution X-ray structures
    CHEMICAL PHYSICS 323 (1): 129-137 MAR 31 2006
  97. Chan CK, Kim EG, Bredas JL, et al.
    Molecular n-type doping of 1,4,5,8-naphthalene tetracarboxylic dianhydride by pyronin B studied using direct and inverse photoelectron spectroscopies
    ADVANCED FUNCTIONAL MATERIALS 16 (6): 831-837 APR 4 2006
  98. Tavernelli I
    Electronic density response of liquid water using time-dependent density functional theory
    PHYSICAL REVIEW B 73 (9): Art. No. 094204 MAR 2006
  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
    Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules
    JOURNAL OF PHYSICAL CHEMISTRY B 110 (11): 5186-5190 MAR 23 2006
  101. Pignedoli C, Curioni A , Andreoni W
    Reply to Comment on :" Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure ..."
    CHEMPHYSCHEM 4 801-802 (2006)
  102. Callegari A, Jamison P, Neumayer D, Curioni A, Pignedoli C and Andreoni W
    Electron mobility dependence on annealing temperature of W/HfO2 gate stacks: The role of the interfacial layer
    JOURNAL OF APPLIED PHYSICS 99 (2): Art. No. 023709 JAN 15 2006
  103. Ferrara P, Curioni A, Vangrevelinghe E, et al.
    New scoring functions for virtual screening from molecular dynamics Simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2
    JOURNAL OF CHEMICAL INFORMATION AND MODELING 46 (1): 254-263 JAN-FEB 2006
  104. Fischer D, Curioni A, Billeter S and W. Andreoni
    The structure of the SiO2/Si(100) interface from a restraint-free search using computer simulations
    APPLIED PHYSICS LETTERS 88 (1): Art. No. 012101 JAN 2 2006
  105. I. Bako, J. Hutter, G. Palinkas
    Car-Parrinello Molecular Dynamics Simulation of Liquid Formic Acid
    JOURNAL OF PHYSICAL CHEMISTRY A 110 2188-2194 (2006)
  106. Blumberger J, Sprik M
    Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
    THEORETICAL CHEMISTRY ACCOUNTS 115 (2-3): 113-126 MAR 2006
  107. Rodriguez-Fortea A, Iannuzzi M, Parrinello M
    Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid
    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
    Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations
    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
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  111. Morrone JA, Hasllinger KE, Tuckerman ME
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  112. Kuo IFW, Mundy CJ, Eggimann BL, et al.
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  113. Raugei S, Carloni P
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  114. Saharay M, Balasubramanian S
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  115. Amira S, Spangberg D, Hermansson K
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  116. Gronbeck H, Broqvist P, Panas I
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  117. Padma KP, Marx D
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  118. Lee JG, Asciutto E, Babin V, Sagui C, Darden T, Roland C
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  119. Yoo S, Zeng XC
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  120. Blumberger J, Tavemelli I, Klein ML, Sprik M
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  121. Vidossich P, Carloni P
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  122. Gaudry E, Sainctavit P, Juillot F, Bondioli F, Ohresser P, Letard I
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  123. Pagliai M, Iannuzzi M, Cardini G, Parrinello M, Schettino V
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  124. Bhargava BL, Balasubramanian S
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  125. Vrcek V, Buhl M
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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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  4. von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D
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  5. Sebastiani D
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  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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  8. Almasi G, Bhanot G, Chen D, A. Curioni et al.
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    LECTURE NOTES IN COMPUTER SCIENCE 3648: 560-570 2005
  9. Hutter J, Curioni A
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  10. Pignedoli CA, Curioni A, Andreoni W
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  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
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    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
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    Z. fuer Kristallographie 220 549-551 (2005)
  17. M. Sulpizi, U. F. Roerig, J. Hutter, U. Rothlisberger
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    Int. J. Quant. Chem. 101, 671-682 (2005)
  18. B. Kirchner, M. Reiher, A. Hille, J. Hutter, B.A. Hess
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    Chem. Eur. J. 11, 574-583 (2005)
  19. Larkin DY, Korlyukov AA, Matukhina EV, Buzin MI, Chernyavskaya NA, Antipin MY, Chernyavskii AI
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  20. Los JH, Ghiringhelli LM, Meijer EJ, Fasolino A
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    PHYSICAL REVIEW B, 72 (21): Art. No. 214102 DEC 2005
  21. Hayami W, Tanaka T, Otani S
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  22. Qian XH, Ding SY, Nimlos MR, et al.
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    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
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  26. Du AJ, Smith SC
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    NANOTECHNOLOGY 16 (10): 2118-2123 OCT 2005
  27. Yoo S, Zeng XC
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    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.
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  30. Raynaud C, Maron L, Jolibois F, et al.
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    CHEMICAL PHYSICS LETTERS 414 (1-3): 161-165 OCT 3 2005
  31. Buhl M, Diss R, Wipff G
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  32. Buhl M, Chaumont A, Schurhammer R, et al.
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  33. Alagona G, Campanile S, Ghio C, et al.
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  34. Krack M
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  35. Dilman AD, Arkhipov DE, Korlyukov AA, et al.
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  36. Qian XH, Nimlos MR, Davis M, et al.
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  37. Ceccarelli M, Mercuri F, Passerone D, et al.
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  38. Gaigeot MP, Vuilleumier R, Sprik M, et al.
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  39. Boero M, Tateno M, Terakura K, et al.
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  40. Hunt P, Sprik M
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