Thomas Markland

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David ManolopoulosUniversity of OxfordPreverjeni e-poštni naslov na chem.ox.ac.uk
Michele CeriottiAssociate Professor at EPFL, Institute of MaterialsPreverjeni e-poštni naslov na epfl.ch
Ondrej MarsalekFaculty of Mathematics and Physics, Charles UniversityPreverjeni e-poštni naslov na mff.cuni.cz
Andrés Montoya-CastilloAssistant Professor of Chemistry, University of Colorado BoulderPreverjeni e-poštni naslov na colorado.edu
Lu WangAssociate Professor, Department of Chemistry and Chemical Biology, Rutgers UniversityPreverjeni e-poštni naslov na chem.rutgers.edu
Scott HabershonProfessor, Department of Chemistry, University of Warwick, UKPreverjeni e-poštni naslov na warwick.ac.uk
Yuezhi MaoAssistant Professor, San Diego State UniversityPreverjeni e-poštni naslov na sdsu.edu
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, AcelleraPreverjeni e-poštni naslov na upf.edu
Raimondas GalvelisAstraZenecaPreverjeni e-poštni naslov na astrazeneca.com
Michael Stephen ChenSimons Postdoctoral Fellow, NYUPreverjeni e-poštni naslov na nyu.edu
B. J. Berne or Bruce J Berne or Bruce...Higgins Professor of ChemistryPreverjeni e-poštni naslov na columbia.edu
Joseph A. Napoli, PhDPrincipal AI Scientist @ GenentechPreverjeni e-poštni naslov na gene.com
John D. ChoderaMemorial Sloan-Kettering Cancer CenterPreverjeni e-poštni naslov na mskcc.org
Aaron KellyMax Planck Institute for the Structure and Dynamics of MatterPreverjeni e-poštni naslov na mpsd.mpg.de
Tobias MorawietzResearch ScientistPreverjeni e-poštni naslov na bayer.com
Steven G. BoxerProfessor of Chemistry, Stanford UniversityPreverjeni e-poštni naslov na stanford.edu
Christine IsbornProfessor in Chemistry, University of California MercedPreverjeni e-poštni naslov na ucmerced.edu
William PfalzgraffAssistant Professor of Chemistry, Chatham UniversityPreverjeni e-poštni naslov na chatham.edu
Austin O AtsangoPhD Graduate, Stanford UniversityPreverjeni e-poštni naslov na stanford.edu
Timothy BerkelbachColumbia University, Flatiron InstitutePreverjeni e-poštni naslov na columbia.edu

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Thomas Markland

Associate Professor of Chemistry, Stanford University

Preverjeni e-poštni naslov na stanford.edu - Domača stran

Theoretical Chemistry Chemical Physics Quantum Dynamics Nonadiabatic Dynamics


Naslov Razvrsti po navedbah Razvrsti po letniku Razvrsti po naslovu	Navedeno Navedeno	Leto
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	751	2013
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	655	2016
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	598	2009
Nuclear quantum effects enter the mainstream TE Markland, M Ceriotti Nature Reviews Chemistry 2 (3), 0109, 2018	434	2018
Efficient stochastic thermostatting of path integral molecular dynamics M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos The Journal of chemical physics 133 (12), 2010	420	2010
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	359	2019
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	242	2017
An efficient ring polymer contraction scheme for imaginary time path integral simulations TE Markland, DE Manolopoulos The Journal of chemical physics 129 (2), 2008	204	2008
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	171	2012
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	154	2014
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	137	2012
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics A Kelly, TE Markland The Journal of chemical physics 139, 014104, 2013	131	2013
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	121	2018
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	116	2023
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	116	2011
Efficient methods and practical guidelines for simulating isotope effects M Ceriotti, TE Markland The Journal of chemical physics 138 (1), 2013	114	2013
A refined ring polymer contraction scheme for systems with electrostatic interactions TE Markland, DE Manolopoulos Chemical Physics Letters 464 (4-6), 256-261, 2008	110	2008
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	109	2016
OpenMM 8: molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023	106	2023
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	99	2018

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