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Physical Review Letters|October 28, 2017
Stochastic Neural Network Approach for Learning High-Dimensional Free Energy SurfacesElia Schneider, Luke Dai, Robert Q Topper, et al.
The Journal of Physical Chemistry. A|April 8, 2006
Revisiting the structure of (LiCH3)n aggregates using Car-Parrinello molecular dynamicsHélène Gérard, Aurélien de la Lande, Jacques Maddaluno, et al.
The Journal of Physical Chemistry Letters|November 3, 2020
Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced SamplingHongxing Song, Leslie Vogt-Maranto, Ren Wiscons, et al.
Soft Matter|September 20, 2023
Microswimmers under the spotlight: interplay between agents with different levels of activityCaroline Desgranges, Melissa Ferrari, Paul M Chaikin, et al.
The Journal of Chemical Physics|January 7, 2005
Long range interactions on wires: a reciprocal space based formalismPeter Mináry, Joseph A Morrone, Dawn A Yarne, et al.
Nature Communications|October 13, 2017
Bypassing the Kohn-Sham equations with machine learningFelix Brockherde, Leslie Vogt, Li Li, et al.
The Journal of Chemical Physics|August 24, 2018
Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibriaMichel A Cuendet, Daniel T Margul, Elia Schneider, et al.
The Journal of Physical Chemistry Letters|July 8, 2020
Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular DynamicsZhuoran 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 DynamicsRichard 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 HydratesAnna Powers, Ondrej Marsalek, Minzhong Xu, et al.
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