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The Journal of Chemical Physics|October 9, 2025
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytesMichael 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 transitionsNawavi 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 supercomputersRamkumar 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 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.Journal of Computational Chemistry|July 19, 2023
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM packageShitanshu 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 EthalineYong Zhang, Derrick Poe, Luke Heroux, et al.Journal of the American Chemical Society|October 12, 2021
Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator ProtectionXiaolong Zhu, Chunhua T Hu, Bryan Erriah, et al.Chemical Science|September 30, 2017
Powder diffraction and crystal structure prediction identify four new coumarin polymorphsAlexander G Shtukenberg, Qiang Zhu, Damien J Carter, et al.Journal of the American Chemical Society|March 18, 2016
Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles"Qiang Zhu, Alexander G Shtukenberg, Damien J Carter, et al.Pageof 11