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Journal of Computational Chemistry|March 21, 2020
Fragmentation at sp2 carbon atoms in fragment molecular orbital methodYoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, et al.Journal of Computational Chemistry|December 4, 2019
Quantum Chemical Exploration of Intermolecular Reactions of AcetyleneKoichi Ohno, Takuto Oki, Hideo YamakadoJournal of Computational Chemistry|July 20, 2019
Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymersKazushi Fujimoto, Rajadeep Singh Payal, Tomonori Hattori, et al.Journal of Computational Chemistry|June 26, 2020
Diels-Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic fluxJennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Soledad Gutiérrez-Oliva, et al.Journal of Computational Chemistry|February 10, 2021
The CH···HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analysisThomas G Bates, Jurgens H de Lange, Ignacy CukrowskiJournal of Computational Chemistry|February 9, 2022
Behavior of counterpoise correction in many-body molecular clusters of organic compounds: Hartree-Fock interaction energy perspectiveAnh L P Nguyen, Ekaterina I IzgorodinaJournal of Computational Chemistry|September 3, 2022
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenonEriosvaldo Florentino Gusmão, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|November 23, 2023
Noble gas dative bonding with coinage metal carbene complexes: A theoretical studyFarnaz Yashmin, Rohan Sharma, Lakhya J Mazumder, et al.Journal of Computational Chemistry|September 8, 2023
Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet ( 3 B1 ) methyleneOleg Egorov, Michaël Rey, Dominika Viglaska, et al.Journal of Computational Chemistry|May 21, 2026
Quantifying the Uncertainty of Molecular Dynamics Simulations: Good-Turing Statistics RevisitedVasiliki Tsampazi, Nicholas M GlykosPageof 595