Mark E Tuckerman
Mark E Tuckerman
Підтверджена електронна адреса в nyu.edu
Назва
Посилання
Посилання
Рік
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
GJ Martyna, ML Klein, M Tuckerman
The Journal of chemical physics 97 (4), 2635-2643, 1992
38231992
Reversible multiple time scale molecular dynamics
M Tuckerman, BJ Berne, GJ Martyna
The Journal of chemical physics 97 (3), 1990-2001, 1992
36361992
Explicit reversible integrators for extended systems dynamics
GJ Martyna, ME Tuckerman, DJ Tobias, ML Klein
Molecular Physics 87 (5), 1117-1157, 1996
18481996
The nature of the hydrated excess proton in water
D Marx, ME Tuckerman, J Hutter, M Parrinello
Nature 397 (6720), 601-604, 1999
17361999
Statistical mechanics: theory and molecular simulation
M Tuckerman
Oxford university press, 2010
11892010
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
ME Tuckerman, D Marx, M Parrinello
Nature 417 (6892), 925-929, 2002
8992002
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
8961995
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
7841997
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
GJ Martyna, ME Tuckerman
The Journal of chemical physics 110 (6), 2810-2821, 1999
6761999
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH-ions in water
M Tuckerman, K Laasonen, M Sprik, M Parrinello
The Journal of Physical Chemistry 99 (16), 5749-5752, 1995
6491995
Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals
ME Tuckerman, BJ Berne, GJ Martyna, ML Klein
The Journal of Chemical Physics 99 (4), 2796-2808, 1993
5021993
Understanding modern molecular dynamics: Techniques and applications
ME Tuckerman, GJ Martyna
The Journal of Physical Chemistry B 104 (2), 159-178, 2000
4632000
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
ME Tuckerman, J Alejandre, R López-Rendón, AL Jochim, GJ Martyna
Journal of Physics A: Mathematical and General 39 (19), 5629, 2006
4622006
Bypassing the Kohn-Sham equations with machine learning
F Brockherde, L Vogt, L Li, ME Tuckerman, K Burke, KR Müller
Nature communications 8 (1), 1-10, 2017
4452017
Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
D Marx, A Chandra, ME Tuckerman
Chemical reviews 110 (4), 2174-2216, 2010
4142010
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
3892016
The mechanism of proton conduction in phosphoric acid
L Vilčiauskas, ME Tuckerman, G Bester, SJ Paddison, KD Kreuer
Nature chemistry 4 (6), 461-466, 2012
3692012
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
ME Tuckerman, D Marx, ML Klein, M Parrinello
The Journal of chemical physics 104 (14), 5579-5588, 1996
3521996
Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems
ME Tuckerman, Y Liu, G Ciccotti, GJ Martyna
The Journal of Chemical Physics 115 (4), 1678-1702, 2001
3512001
Ab initio molecular dynamics: basic concepts, current trends and novel applications
ME Tuckerman
Journal of Physics: Condensed Matter 14 (50), R1297, 2002
3332002
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Статті 1–20