Thomas E. Markland

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Scott Habershon, David E. Manolopoulos, Thomas E. Markland et al. · Annual Review of Physical Chemistry · 2013 · 702 citations

Quantum Dynamic, Engineering, Condensed-phase Quantum Dynamics +16

Efficient stochastic thermostatting of path integral molecular dynamics

Michele Ceriotti, Michele Parrinello, Thomas E. Markland et al. · The Journal of Chemical Physics · 2010 · 415 citations · Full text

i-PI 2.0: A universal force engine for advanced molecular simulations

Venkat Kapil, Mariana Rossi, Ondřej Maršálek et al. · Computer Physics Communications · 2018 · 370 citations · Full text

Engineering, Physics, Natural Sciences +12

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Peter Eastman, Raimondas Galvelis, Raúl P. Peláez et al. · The Journal of Physical Chemistry B · 2023 · 350 citations · Full text

Engineering, Machine Learning, Physics +15

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

Ondřej Maršálek, Thomas E. Markland · The Journal of Physical Chemistry Letters · 2017 · 253 citations · Full text

Quantum Liquid, Engineering, Computational Chemistry +18