Showing results (4671-4680 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|September 22, 2018
Density functional tight binding-based free energy simulations in the DFTB+ programIzaac Mitchell, Bálint Aradi, Alister J PageJournal of Computational Chemistry|January 13, 2023
Correlation consistent auxiliary basis sets in density fitting Hartree-Fock: The atoms sodium through argon revisitedHarry W Nash, Robert A Shaw, John Grant HillJournal of Computational Chemistry|January 13, 2023
Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computationsDmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, et al.Journal of Computational Chemistry|December 19, 2022
The design of compounds with desirable properties - The anti-HIV case studyJurica Novak, Prateek Pathak, Maria A Grishina, et al.Journal of Computational Chemistry|January 3, 2023
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysisMasatake Sugita, Fumio HirataJournal of Computational Chemistry|January 2, 2026
Photolytic Ring Expansion of Phenylphosphinidene and Its Hydrogen-Bonded ComplexesZhile Zhan, Junjie Jiang, Lina Wang, et al.Journal of Computational Chemistry|May 16, 2015
Quantum supercharger library: hyper-parallelism of the Hartree-Fock methodKyle D Fernandes, C Alicia Renison, Kevin J NaidooJournal of Computational Chemistry|May 16, 2015
Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamicsC Alicia Renison, Kyle D Fernandes, Kevin J NaidooJournal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.Journal of Computational Chemistry|May 2, 2020
Elucidating the binding mechanism of thione-containing mercaptopurine and thioguanine drugs to small gold clustersPham Vu Nhat, Nguyen Thanh Si, Nguyen Thi Thu Tram, et al.Pageof 598