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Results: 1-25 | 26-50 | 51-75
Results: 1-25/75
Dehydroxylation and silanization of the surfaces of beta-cristobalite silica: An ab initio simulation
Authors: Iarlori, S Ceresoli, D Bernasconi, M Donadio, D Parrinello, M
Citation: S. Iarlori et al., Dehydroxylation and silanization of the surfaces of beta-cristobalite silica: An ab initio simulation, J PHYS CH B, 105(33), 2001, pp. 8007-8013
Formation of a reactive intermediate in molecular beam chemistry of sodiumand water
Authors: Mercuri, F Mundy, CJ Parrinello, M
Citation: F. Mercuri et al., Formation of a reactive intermediate in molecular beam chemistry of sodiumand water, J PHYS CH A, 105(37), 2001, pp. 8423-8427
A first principles exploration of a variety of active surfaces and catalytic sites in Ziegler-Natta heterogeneous catalysis
Authors: Boero, M Parrinello, M Weiss, H Huffer, S
Citation: M. Boero et al., A first principles exploration of a variety of active surfaces and catalytic sites in Ziegler-Natta heterogeneous catalysis, J PHYS CH A, 105(21), 2001, pp. 5096-5105
A new ab-initio approach for NMR chemical shifts in periodic systems
Authors: Sebastiani, D Parrinello, M
Citation: D. Sebastiani et M. Parrinello, A new ab-initio approach for NMR chemical shifts in periodic systems, J PHYS CH A, 105(10), 2001, pp. 1951-1958
Car-Parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis
Authors: Weiss, H Boero, M Parrinello, M
Citation: H. Weiss et al., Car-Parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis, MACRO SYMP, 173, 2001, pp. 137-147
Localized non-orthogonal orbitals in silicon
Authors: Mortensen, JJ Parrinello, M
Citation: Jj. Mortensen et M. Parrinello, Localized non-orthogonal orbitals in silicon, J PHYS-COND, 13(25), 2001, pp. 5731-5741
Review of theoretical calculations of hydrogen storage in carbon-based materials
Authors: Meregalli, V Parrinello, M
Citation: V. Meregalli et M. Parrinello, Review of theoretical calculations of hydrogen storage in carbon-based materials, APPL PHYS A, 72(2), 2001, pp. 143-146
Medium effects on V-51 NMR chemical shifts: A density functional study
Authors: Buhl, M Parrinello, M
Citation: M. Buhl et M. Parrinello, Medium effects on V-51 NMR chemical shifts: A density functional study, CHEM-EUR J, 7(20), 2001, pp. 4487-4494
A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster
Authors: Martonak, R Molteni, C Parrinello, M
Citation: R. Martonak et al., A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster, COMP MAT SC, 20(3-4), 2001, pp. 293-299
Modelling photoreactions in proteins by density functional theory
Authors: Molteni, C Frank, I Parrinello, M
Citation: C. Molteni et al., Modelling photoreactions in proteins by density functional theory, COMP MAT SC, 20(3-4), 2001, pp. 311-317
An anomalous alloy: YxSi1-x
Authors: Meregalli, V Parrinello, M
Citation: V. Meregalli et M. Parrinello, An anomalous alloy: YxSi1-x, SOL ST COMM, 117(7), 2001, pp. 441-444
Autoionization in liquid water
Authors: Geissler, PL Dellago, C Chandler, D Hutter, J Parrinello, M
Citation: Pl. Geissler et al., Autoionization in liquid water, SCIENCE, 291(5511), 2001, pp. 2121-2124
Accurate total energies without self-consistency - art. no. 226401
Authors: Benoit, DM Sebastiani, D Parrinello, M
Citation: Dm. Benoit et al., Accurate total energies without self-consistency - art. no. 226401, PHYS REV L, 8722(22), 2001, pp. 6401
Action-derived molecular dynamics in the study of rare events - art. no. 108302
Authors: Passerone, D Parrinello, M
Citation: D. Passerone et M. Parrinello, Action-derived molecular dynamics in the study of rare events - art. no. 108302, PHYS REV L, 8710(10), 2001, pp. 8302
Water at supercritical conditions: A first principles study
Authors: Boero, M Terakura, K Ikeshoji, T Liew, CC Parrinello, M
Citation: M. Boero et al., Water at supercritical conditions: A first principles study, J CHEM PHYS, 115(5), 2001, pp. 2219-2227
A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations
Authors: Filippone, F Meloni, S Parrinello, M
Citation: F. Filippone et al., A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations, J CHEM PHYS, 115(2), 2001, pp. 636-642
Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics
Authors: Kruger, D Fuchs, H Rousseau, R Marx, D Parrinello, M
Citation: D. Kruger et al., Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics, J CHEM PHYS, 115(10), 2001, pp. 4776-4786
Compton scattering and the character of the hydrogen bond in ice I-h
Authors: Romero, AH Silvestrelli, PL Parrinello, M
Citation: Ah. Romero et al., Compton scattering and the character of the hydrogen bond in ice I-h, J CHEM PHYS, 115(1), 2001, pp. 115-123
Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl-(H2O)(6) complex
Authors: Tobias, DJ Jungwirth, P Parrinello, M
Citation: Dj. Tobias et al., 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), 2001, pp. 7036-7044
First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters
Authors: Molteni, C Martonak, R Parrinello, M
Citation: C. Molteni et al., First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters, J CHEM PHYS, 114(12), 2001, pp. 5358-5365
Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin
Authors: Rovira, C Kunc, K Hutter, J Parrinello, M
Citation: C. Rovira et al., Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin, INORG CHEM, 40(1), 2001, pp. 11-17
Vibrational analysis from linear response theory
Authors: Filippone, F Parrinello, M
Citation: F. Filippone et M. Parrinello, Vibrational analysis from linear response theory, CHEM P LETT, 345(1-2), 2001, pp. 179-182
Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: A QM/MM density functional study
Authors: Rovira, C Schulze, B Eichinger, M Evanseck, JD Parrinello, M
Citation: C. Rovira 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), 2001, pp. 435-445
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
Authors: Piana, S Sebastiani, D Carloni, P Parrinello, M
Citation: S. Piana et al., Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site, J AM CHEM S, 123(36), 2001, pp. 8730-8737
Simulating complex systems without adjustable parameters
Authors: Parrinello, M
Citation: M. Parrinello, Simulating complex systems without adjustable parameters, COMPUT SC E, 2(6), 2000, pp. 22-27
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