| 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 | 805 | 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 | 753 | 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 | 637 | 2009 |
| Nuclear quantum effects enter the mainstream TE Markland, M Ceriotti Nature Reviews Chemistry 2 (3), 0109, 2018 | 519 | 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 | 470 | 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 | 406 | 2019 |
| 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 | 384 | 2023 |
| 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 | 284 | 2017 |
| 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 | 246 | 2023 |
| An efficient ring polymer contraction scheme for imaginary time path integral simulations TE Markland, DE Manolopoulos The Journal of chemical physics 129 (2), 2008 | 210 | 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 | 175 | 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 | 171 | 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 | 144 | 2012 |
| Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics A Kelly, TE Markland The Journal of chemical physics 139, 014104, 2013 | 138 | 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 | 135 | 2018 |
| 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 | 121 | 2011 |
| Efficient methods and practical guidelines for simulating isotope effects M Ceriotti, TE Markland The Journal of chemical physics 138 (1), 2013 | 119 | 2013 |
| 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 | 118 | 2016 |
| A refined ring polymer contraction scheme for systems with electrostatic interactions TE Markland, DE Manolopoulos Chemical Physics Letters 464 (4-6), 256-261, 2008 | 111 | 2008 |
| 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 | 105 | 2018 |
David ManolopoulosUniversity of OxfordVerified email at chem.ox.ac.uk
