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Nature Communications|October 7, 2023
Machine learning electronic structure methods based on the one-electron reduced density matrixXuecheng Shao, Lukas Paetow, Mark E Tuckerman, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 7, 2005
Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolationHee-Seung Lee, Mark E Tuckerman, Glenn J MartynaThe Journal of Chemical Physics|January 1, 2018
From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamicsKarsten Kreis, Kurt Kremer, Raffaello Potestio, et al.Physical Chemistry Chemical Physics : PCCP|June 18, 2010
Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubesBradley F Habenicht, Stephen J Paddison, Mark E TuckermanThe Journal of Chemical Physics|January 7, 2006
Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfacesRobin L Hayes, Emily A CarterScience (New York, N.Y.)|November 8, 2014
Microscopic mechanisms of equilibrium melting of a solidAmit Samanta, Mark E Tuckerman, Tang-Qing Yu, et al.Nature Communications|November 17, 2022
Machine learning the Hohenberg-Kohn map for molecular excited statesYuanming Bai, Leslie Vogt-Maranto, Mark E Tuckerman, et al.The Journal of Physical Chemistry. B|July 28, 2006
Molecular dynamics simulations of aqueous solutions of ethanolaminesRoberto López-Rendón, Marco A Mora, José Alejandre, et al.Journal of Chemical Theory and Computation|May 24, 2016
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral SimulationsKarsten Kreis, Mark E Tuckerman, Davide Donadio, et al.Communications Chemistry|August 5, 2025
3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulationsRichard S Hong, Alessandra Mattei, Mark E Tuckerman, et al.Pageof 11