دنبال کردن
Thomas Markland
Thomas Markland
Associate Professor of Chemistry, Stanford University
ایمیل تأیید شده در stanford.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
7232013
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
6312016
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
5912009
Nuclear quantum effects enter the mainstream‏
TE Markland, M Ceriotti‏
Nature Reviews Chemistry 2 (3), 0109, 2018‏
4092018
Efficient stochastic thermostatting of path integral molecular dynamics‏
M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos‏
The Journal of chemical physics 133 (12), 2010‏
4022010
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
3362019
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
2352017
An efficient ring polymer contraction scheme for imaginary time path integral simulations‏
TE Markland, DE Manolopoulos‏
The Journal of chemical physics 129 (2), 2008‏
2032008
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
1702012
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
1492014
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
1342012
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics‏
A Kelly, TE Markland‏
The Journal of chemical physics 139, 014104, 2013‏
1302013
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
1172018
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
1142013
A refined ring polymer contraction scheme for systems with electrostatic interactions‏
TE Markland, DE Manolopoulos‏
Chemical Physics Letters 464 (4-6), 256-261, 2008‏
1102008
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
1082016
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
982008
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
952018
Spice, a dataset of drug-like molecules and peptides for training machine learning potentials‏
P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ...‏
Scientific Data 10 (1), 11, 2023‏
882023
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20