Showing results (21-30 of 34) with videos related to
Sort By:
Pageof 4
The Journal of Physical Chemistry Letters|August 18, 2018
The Quest for Accurate Liquid Water Properties from First PrinciplesLuis Ruiz Pestana, Ondrej Marsalek, Thomas E Markland, et al.Proceedings of the National Academy of Sciences of the United States of America|September 14, 2021
Machine learning potentials for complex aqueous systems made simpleChristoph Schran, Fabian L Thiemann, Patrick Rowe, et al.Frontiers in Chemistry|March 22, 2021
Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral DynamicsYunfeng Hu, Phonemany Ounkham, Ondrej Marsalek, et al.The Journal of Physical Chemistry Letters|January 5, 2016
Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate HydratesAnna Powers, Ondrej Marsalek, Minzhong Xu, et al.ACS Central Science|August 13, 2019
Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics SimulationsRongfeng Yuan, Joseph A Napoli, Chang Yan, et al.The Journal of Physical Chemistry. B|December 8, 2009
Hydrogen forms in water by proton transfer to a distorted electronOndrej Marsalek, Tomaso Frigato, Joost VandeVondele, et al.Physical Chemistry Chemical Physics : PCCP|November 17, 2016
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydratesJoseph R Cendagorta, Anna Powers, Timothy J H Hele, et al.Journal of Chemical Theory and Computation|November 19, 2015
Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular DynamicsOndrej Marsalek, Pei-Yang Chen, Romain Dupuis, et al.The Journal of Physical Chemistry Letters|February 3, 2018
The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature RangeTobias Morawietz, Ondrej Marsalek, Shannon R Pattenaude, et al.The Journal of Physical Chemistry Letters|February 9, 2019
Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen BondsMark A Boyer, Ondrej Marsalek, Joseph P Heindel, et al.Pageof 4