| 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 | 340 | 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 | 236 | 2017 |
| Machine learning potentials for complex aqueous systems made simple C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides Proceedings of the National Academy of Sciences of the United States of …, 2021 | 158 | 2021 |
| Unraveling the complex nature of the hydrated electron F Uhlig, O Marsalek, P Jungwirth The Journal of Physical Chemistry Letters 3 (20), 3071-3075, 2012 | 151 | 2012 |
| Committee neural network potentials control generalization errors and enable active learning C Schran, K Brezina, O Marsalek The Journal of chemical physics 153 (10), 104105, 2020 | 140 | 2020 |
| Charge transfer between water molecules as the possible origin of the observed charging at the surface of pure water R Vacha, O Marsalek, AP Willard, DJ Bonthuis, RR Netz, P Jungwirth The Journal of Physical Chemistry Letters 3 (1), 107-111, 2012 | 136 | 2012 |
| Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics O Marsalek, F Uhlig, J VandeVondele, P Jungwirth Accounts of chemical research 45 (1), 23-32, 2011 | 124 | 2011 |
| 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 | 117 | 2018 |
| Chasing charge localization and chemical reactivity following photoionization in liquid water O Marsalek, CG Elles, PA Pieniazek, E Pluhařová, J VandeVondele, ... The Journal of chemical physics 135 (22), 224510, 2011 | 116 | 2011 |
| 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), 054112, 2016 | 108 | 2016 |
| Dynamics of electron localization in warm versus cold water clusters O Marsalek, F Uhlig, T Frigato, B Schmidt, P Jungwirth Physical review letters 105 (4), 043002, 2010 | 96 | 2010 |
| Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization L Pegado, O Marsalek, P Jungwirth, E Wernersson Physical Chemistry Chemical Physics 14 (29), 10248-10257, 2012 | 95 | 2012 |
| 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 | 94 | 2018 |
| Electron at the Surface of Water: Dehydrated or Not? F Uhlig, O Marsalek, P Jungwirth The Journal of Physical Chemistry Letters 4 (2), 338-343, 2013 | 66 | 2013 |
| Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds MA Boyer, O Marsalek, JP Heindel, TE Markland, AB McCoy, ... The Journal of Physical Chemistry Letters 10 (5), 918-924, 2019 | 64 | 2019 |
| Photoelectron spectra of alkali metal–ammonia microjets: From blue electrolyte to bronze metal T Buttersack, PE Mason, RS McMullen, HC Schewe, T Martinek, ... Science 368 (6495), 1086-1091, 2020 | 63 | 2020 |
| Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations R Yuan, JA Napoli, C Yan, O Marsalek, TE Markland, MD Fayer ACS Central Science 5 (7), 1269-1277, 2019 | 63 | 2019 |
| Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water E Pluhařová, O Marsalek, B Schmidt, P Jungwirth The Journal of Physical Chemistry Letters 4 (23), 4177-4181, 2013 | 59 | 2013 |
| Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics O Marsalek, PY Chen, R Dupuis, M Benoit, M Méheut, Z Bačić, ... Journal of Chemical Theory and Computation 10 (4), 1440-1453, 2014 | 50 | 2014 |
| Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States O Marsalek, F Uhlig, P Jungwirth The Journal of Physical Chemistry C 114 (48), 20489-20495, 2010 | 45 | 2010 |
Thomas MarklandAssociate Professor of Chemistry, Stanford UniversityVerified email at stanford.edu
