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Journal of Computational Chemistry|April 10, 2024
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental dataAdam Vavrečka, Kateřina Fatková, Jaroslav V BurdaJournal of Computational Chemistry|January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energiesJas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.Journal of Computational Chemistry|August 28, 2024
Optimized infrared spectrum of mixturesD P Freitas, F N N Pansini, A J C VarandasJournal of Computational Chemistry|September 2, 2024
Enhancing protein-ligand binding affinity prediction through sequential fusion of graph and convolutional neural networksYimin Yang, Ruiqin Zhang, Zijing LinJournal of Computational Chemistry|August 30, 2024
How accurate can Kohn-Sham density functional be for both main-group and transition metal reactionsYizhen Wang, Igor Ying Zhang, Xin XuJournal of Computational Chemistry|August 31, 2024
Ichor: A Python library for computational chemistry data management and machine learning force field developmentYulian T Manchev, Matthew J Burn, Paul L A PopelierJournal of Computational Chemistry|August 24, 2024
Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potentialKaoru Hisama, Gerardo Valadez Huerta, Michihisa KoyamaJournal of Computational Chemistry|August 27, 2024
All-body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular-wide and electron density-based approachIgnacy Cukrowski, Stéfan Zaaiman, Shahnawaz Hussain, et al.Journal of Computational Chemistry|October 1, 2024
Theoretical design of new ligands to boost reaction rate and selectivity in palladium-catalyzed aromatic fluorinationJosefredo R PliegoJournal of Computational Chemistry|October 1, 2024
Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzeneCai-Yue Gao, Bin-Bin Pei, Si-Dian LiPageof 595