michele parrinello
michele parrinello
Department of Chemistry
Verifierad e-postadress på phys.chem.ethz.ch
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Unified approach for molecular dynamics and density-functional theory
R Car, M Parrinello
Physical review letters 55 (22), 2471, 1985
119961985
Polymorphic transitions in single crystals: A new molecular dynamics method
M Parrinello, A Rahman
Journal of Applied physics 52 (12), 7182-7190, 1981
97391981
Canonical sampling through velocity rescaling
G Bussi, D Donadio, M Parrinello
The Journal of chemical physics 126 (1), 014101, 2007
69212007
Escaping free-energy minima
A Laio, M Parrinello
Proceedings of the National Academy of Sciences 99 (20), 12562-12566, 2002
39332002
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ...
Computer Physics Communications 167 (2), 103-128, 2005
30492005
Crystal structure and pair potentials: A molecular-dynamics study
M Parrinello, A Rahman
Physical Review Letters 45 (14), 1196, 1980
26981980
The nature of the hydrated excess proton in water
D Marx, ME Tuckerman, J Hutter, M Parrinello
Nature 397 (6720), 601-604, 1999
16011999
Well-tempered metadynamics: a smoothly converging and tunable free-energy method
A Barducci, G Bussi, M Parrinello
Physical review letters 100 (2), 020603, 2008
14552008
A hybrid Gaussian and plane wave density functional scheme
BG LIPPERT, JHM PARRINELLO
Molecular Physics 92 (3), 477-488, 1997
10971997
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
M Bonomi, D Branduardi, G Bussi, C Camilloni, D Provasi, P Raiteri, ...
Computer Physics Communications 180 (10), 1961-1972, 2009
10932009
Generalized neural-network representation of high-dimensional potential-energy surfaces
J Behler, M Parrinello
Physical review letters 98 (14), 146401, 2007
10932007
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
M Tuckerman, K Laasonen, M Sprik, M Parrinello
The Journal of chemical physics 103 (1), 150-161, 1995
8231995
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
ME Tuckerman, D Marx, M Parrinello
Nature 417 (6892), 925-929, 2002
8032002
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
M Iannuzzi, A Laio, M Parrinello
Physical review letters 90 (23), 238302, 2003
7352003
Metadynamics
A Barducci, M Bonomi, M Parrinello
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 826-843, 2011
7302011
On the quantum nature of the shared proton in hydrogen bonds
ME Tuckerman, D Marx, ML Klein, M Parrinello
Science 275 (5301), 817-820, 1997
7231997
Strain fluctuations and elastic constants
M Parrinello, A Rahman
The Journal of Chemical Physics 76 (5), 2662-2666, 1982
7141982
Autoionization in liquid water
PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello
Science 291 (5511), 2121-2124, 2001
6972001
‘‘Ab initio’’ liquid water
K Laasonen, M Sprik, M Parrinello, R Car
The Journal of chemical physics 99 (11), 9080-9089, 1993
6861993
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
M Sprik, J Hutter, M Parrinello
The Journal of chemical physics 105 (3), 1142-1152, 1996
6801996
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Artiklar 1–20