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The Journal of Physical Chemistry Letters
|
July 8, 2020
Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics
Zhuoran Long, Austin O Atsango, Joseph A Napoli, et al.
Journal of Chemical Theory and Computation
|
November 8, 2024
Enhanced and Efficient Predictions of Dynamic Ionization through Constant-pH Adiabatic Free Energy Dynamics
Richard S Hong, Busayo D Alagbe, Alessandra Mattei, 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 Hydrates
Anna Powers, Ondrej Marsalek, Minzhong Xu, et al.
The Journal of Chemical Physics
|
October 9, 2025
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes
Michael S Chen, Alan Robledo, Christian Schäfer, et al.
The Journal of Chemical Physics
|
July 17, 2023
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions
Nawavi Naleem, Charlles R A Abreu, Krzysztof Warmuz, et al.
Journal of Computational Chemistry
|
October 9, 2004
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
Ramkumar V Vadali, Yan Shi, Sameer Kumar, 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 hydrates
Joseph 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 Dynamics
Ondrej Marsalek, Pei-Yang Chen, Romain Dupuis, et al.
Journal of Computational Chemistry
|
July 19, 2023
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package
Shitanshu Bajpai, Brian K Petkov, Muchen Tong, et al.
The Journal of Physical Chemistry. B
|
May 29, 2020
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline
Yong Zhang, Derrick Poe, Luke Heroux, et al.
Page
of 11
Search research articles
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Showing results (91-100 of 109) with videos related to
Sort By:
Page
of 11
The Journal of Physical Chemistry Letters
|
July 8, 2020
Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics
Zhuoran Long, Austin O Atsango, Joseph A Napoli, et al.
Journal of Chemical Theory and Computation
|
November 8, 2024
Enhanced and Efficient Predictions of Dynamic Ionization through Constant-pH Adiabatic Free Energy Dynamics
Richard S Hong, Busayo D Alagbe, Alessandra Mattei, 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 Hydrates
Anna Powers, Ondrej Marsalek, Minzhong Xu, et al.
The Journal of Chemical Physics
|
October 9, 2025
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes
Michael S Chen, Alan Robledo, Christian Schäfer, et al.
The Journal of Chemical Physics
|
July 17, 2023
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions
Nawavi Naleem, Charlles R A Abreu, Krzysztof Warmuz, et al.
Journal of Computational Chemistry
|
October 9, 2004
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
Ramkumar V Vadali, Yan Shi, Sameer Kumar, 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 hydrates
Joseph 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 Dynamics
Ondrej Marsalek, Pei-Yang Chen, Romain Dupuis, et al.
Journal of Computational Chemistry
|
July 19, 2023
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package
Shitanshu Bajpai, Brian K Petkov, Muchen Tong, et al.
The Journal of Physical Chemistry. B
|
May 29, 2020
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline
Yong Zhang, Derrick Poe, Luke Heroux, et al.
Page
of 11