Ondrej Marsalek
Ondrej Marsalek
Faculty of Mathematics and Physics, Charles University
Verified email at mff.cuni.cz - Homepage
Title
Cited by
Cited by
Year
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
1032012
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
1002012
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
982017
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
912019
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
842010
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
822011
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
752011
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
732016
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
612012
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
492013
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
432013
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
412018
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
412014
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
402010
Hydrogen forms in water by proton transfer to a distorted electron
O Marsalek, T Frigato, J VandeVondele, SE Bradforth, B Schmidt, ...
The Journal of Physical Chemistry B 114 (2), 915-920, 2009
352009
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
312018
Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice
I Gladich, W Pfalzgraff, O Maršálek, P Jungwirth, M Roeselová, ...
Physical Chemistry Chemical Physics 13 (44), 19960-19969, 2011
282011
Decoding the spectroscopic features and time scales of aqueous proton defects
JA Napoli, O Marsalek, TE Markland
The Journal of Chemical Physics 148 (22), 222833, 2018
242018
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
JR Cendagorta, A Powers, TJH Hele, O Marsalek, Z Bačić, ME Tuckerman
Physical Chemistry Chemical Physics 18 (47), 32169-32177, 2016
212016
Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond
C Schran, O Marsalek, TE Markland
Chemical Physics Letters 678, 289-295, 2017
182017
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