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Thomas Markland
Thomas Markland
Associate Professor of Chemistry, Stanford University
Verified email at stanford.edu - Homepage
Title
Cited by
Cited by
Year
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 (1), 387-413, 2013
7002013
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
5912016
Competing quantum effects in the dynamics of a flexible water model
S Habershon, TE Markland, DE Manolopoulos
The journal of chemical physics 131 (2), 2009
5792009
Efficient stochastic thermostatting of path integral molecular dynamics
M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos
The Journal of chemical physics 133 (12), 2010
3792010
Nuclear quantum effects enter the mainstream
TE Markland, M Ceriotti
Nature Reviews Chemistry 2 (3), 0109, 2018
3732018
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
3082019
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
2252017
An efficient ring polymer contraction scheme for imaginary time path integral simulations
TE Markland, DE Manolopoulos
The Journal of chemical physics 129 (2), 2008
1992008
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
1692012
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
1422014
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
1292012
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
A Kelly, TE Markland
The Journal of chemical physics 139, 014104, 2013
1252013
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
1172011
Efficient methods and practical guidelines for simulating isotope effects
M Ceriotti, TE Markland
The Journal of chemical physics 138 (1), 2013
1112013
The interplay of structure and dynamics in the Raman spectrum of liquid water over the full frequency and temperature range
T Morawietz, O Marsalek, SR Pattenaude, LM Streacker, D Ben-Amotz, ...
The journal of physical chemistry letters 9 (4), 851-857, 2018
1102018
A refined ring polymer contraction scheme for systems with electrostatic interactions
TE Markland, DE Manolopoulos
Chemical Physics Letters 464 (4-6), 256-261, 2008
1082008
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), 2016
1042016
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), 2008
952008
The quest for accurate liquid water properties from first principles
L Ruiz Pestana, O Marsalek, TE Markland, T Head-Gordon
The journal of physical chemistry letters 9 (17), 5009-5016, 2018
922018
Electrostatic control of regioselectivity in Au (I)-catalyzed hydroarylation
VM Lau, WC Pfalzgraff, TE Markland, MW Kanan
Journal of the American Chemical Society 139 (11), 4035-4041, 2017
822017
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