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Ondrej Marsalek
Ondrej Marsalek
Faculty of Mathematics and Physics, Charles University
Verificeret mail på mff.cuni.cz - Startside
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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
2812019
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
2132017
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
1422012
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
1302012
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
1182011
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
1112021
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
1112011
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
1072018
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
1022016
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
1002020
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
922010
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
882012
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
872018
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
642013
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
562019
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
552020
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
552013
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
512019
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
482014
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
422010
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Artikler 1–20