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Journal of Computational Chemistry|February 11, 2022
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionalsSagarmoy Mandal, Ritama Kar, Tobias Klöffel, et al.Journal of Computational Chemistry|October 12, 2021
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constantsGunnar Schmitz, Özlem Yönder, Bastian Schnieder, et al.Journal of Computational Chemistry|October 2, 2021
Normal-mode driven exploration of protein domain motionsYves-Henri SanejouandJournal of Computational Chemistry|April 18, 2022
Lewis acid stabilized group 13-15 element analogs of ethyleneAnna V Pomogaeva, Anna S Lisovenko, Artem S Zavgorodnii, et al.Journal of Computational Chemistry|July 23, 2022
Conformational distributions of helical perfluoroalkyl substances and impacts on stabilityMaleigh Mifkovic, Daniel J Van Hoomissen, Shubham VyasJournal of Computational Chemistry|April 27, 2022
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistryKai Trepte, Johannes VossJournal of Computational Chemistry|February 18, 2022
Search for transition states with external forcesAgnieszka Brzyska, Krzysztof WolinskiJournal of Computational Chemistry|March 1, 2022
Separation of hydrocarbon mixture of neopentane and n-hexane using NaY zeolite: Large distinct diffusivityShubhadeep Nag, Yashonath SubramanianJournal of Computational Chemistry|May 15, 2018
Revised mechanism of carboxylation of ribulose-1,5-biphosphate by rubisco from large scale quantum chemical calculationsPeter L Cummins, Babu Kannappan, Jill E GreadyJournal of Computational Chemistry|December 8, 2023
Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approachMuhammad Sanwal Khan, Nasir Maha, Maira Riaz, et al.Pageof 594