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Journal of Chemical Theory and Computation|July 2, 2020
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorchGuoqing Zhou, Ben Nebgen, Nicholas Lubbers, et al.The Journal of Chemical Physics|January 12, 2010
Higher-order symplectic integration in Born-Oppenheimer molecular dynamicsAnders Odell, Anna Delin, Börje Johansson, et al.The Journal of Chemical Physics|January 27, 2026
Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistryVishikh Athavale, Maksim Kulichenko, Nikita Fedik, et al.Journal of Chemical Theory and Computation|June 7, 2022
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural NetworkJoshua Finkelstein, Emanuel H Rubensson, Susan M Mniszewski, et al.The Journal of Chemical Physics|April 8, 2017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theoryValerio Vitale, Jacek Dziedzic, Alex Albaugh, et al.Chemistry of Materials : a Publication of the American Chemical Society|December 2, 2024
Machine Learning Models for High Explosive Crystal Density and PerformanceJack V Davis, Frank W Marrs, Marc J Cawkwell, et al.The Journal of Physical Chemistry Letters|October 3, 2022
Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate EstersNicholas Lease, Lisa M Klamborowski, Romain Perriot, et al.Journal of Chemical Theory and Computation|July 11, 2024
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th-O Case StudyChang Liu, Néstor F Aguirre, Marc J Cawkwell, et al.Science (New York, N.Y.)|August 16, 2005
Origin of brittle cleavage in iridiumMarc J Cawkwell, Duc Nguyen-Manh, Christopher Woodward, et al.Journal of Chemical Theory and Computation|May 10, 2023
Semi-Empirical Shadow Molecular Dynamics: A PyTorch ImplementationMaksim Kulichenko, Kipton Barros, Nicholas Lubbers, et al.Pageof 8