Thomas Markland
Thomas Markland
Associate Professor of Chemistry, Stanford University
Adresse e-mail validée de stanford.edu - Page d'accueil
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Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos, TE Markland, TF Miller III
Annual review of physical chemistry 64, 387-413, 2013
4602013
Competing quantum effects in the dynamics of a flexible water model
S Habershon, TE Markland, DE Manolopoulos
The journal of chemical physics 131 (2), 024501, 2009
4222009
Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, ...
Chemical reviews 116 (13), 7529-7550, 2016
3152016
Efficient stochastic thermostatting of path integral molecular dynamics
M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos
The Journal of chemical physics 133 (12), 124104, 2010
2342010
Growing point-to-set length scale correlates with growing relaxation times in model supercooled liquids
GM Hocky, TE Markland, DR Reichman
Physical review letters 108 (22), 225506, 2012
1522012
An efficient ring polymer contraction scheme for imaginary time path integral simulations
TE Markland, DE Manolopoulos
The Journal of chemical physics 129 (2), 024105, 2008
1432008
Nuclear quantum effects enter the mainstream
TE Markland, M Ceriotti
Nature Reviews Chemistry 2 (3), 1-14, 2018
1342018
Unraveling quantum mechanical effects in water using isotopic fractionation
TE Markland, BJ Berne
Proceedings of the National Academy of Sciences 109 (21), 7988-7991, 2012
1152012
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
O Marsalek, TE Markland
The journal of physical chemistry letters 8 (7), 1545-1551, 2017
982017
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
L Wang, SD Fried, SG Boxer, TE Markland
Proceedings of the National Academy of Sciences 111 (52), 18454-18459, 2014
912014
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
902019
Quantum fluctuations can promote or inhibit glass formation
TE Markland, JA Morrone, BJ Berne, K Miyazaki, E Rabani, DR Reichman
Nature Physics 7 (2), 134-137, 2011
902011
A refined ring polymer contraction scheme for systems with electrostatic interactions
TE Markland, DE Manolopoulos
Chemical Physics Letters 464 (4-6), 256-261, 2008
872008
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
A Kelly, TE Markland
The Journal of chemical physics 139, 014104, 2013
852013
Efficient methods and practical guidelines for simulating isotope effects
M Ceriotti, TE Markland
The Journal of chemical physics 138 (1), 014112, 2013
832013
Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
TE Markland, S Habershon, DE Manolopoulos
The Journal of chemical physics 128 (19), 194506, 2008
772008
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
O Marsalek, TE Markland
The Journal of chemical physics 144 (5), 054112, 2016
732016
Quantum fluctuations and isotope effects in ab initio descriptions of water
L Wang, M Ceriotti, TE Markland
The Journal of chemical physics 141 (10), 104502, 2014
642014
Oxygen as a site specific probe of the structure of water and oxide materials
A Zeidler, PS Salmon, HE Fischer, JC Neuefeind, JM Simonson, ...
Physical Review Letters 107 (14), 145501, 2011
622011
Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics
A Zeidler, PS Salmon, HE Fischer, JC Neuefeind, JM Simonson, ...
Journal of Physics: Condensed Matter 24 (28), 284126, 2012
602012
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