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Journal of Computational Chemistry|October 16, 2018
MB-Isoster: A software for bioisosterism simulationThiago Castilho Elias, Humberto César Brandão de Oliveira, Nelson José Freitas da SilveiraJournal of Computational Chemistry|September 25, 2021
Free energy of micellization of dodecyl phosphocholine (DPC) from molecular simulation: Hybrid PEACH-BAR methodXiaokun Zhang, James T KindtJournal of Computational Chemistry|February 8, 2022
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithmYan M H Gonçalves, Sadra Kashefolgheta, Marina P Oliveira, et al.Journal of Computational Chemistry|February 11, 2022
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3Ariadni Boziki, Pablo Baudin, Elisa Liberatore, et al.Journal of Computational Chemistry|February 2, 2022
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systemsTian Lu, Qinxue ChenJournal of Computational Chemistry|April 26, 2022
Endo- and exohedral complexes of superphane with cationsMirosław JabłońskiJournal of Computational Chemistry|March 17, 2022
Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clustersManuel Yáñez, Filiberto Ortíz-Chi, Gabriel Merino, et al.Journal of Computational Chemistry|March 22, 2022
Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspectiveJoyce K Daré, Matheus P FreitasJournal of Computational Chemistry|September 23, 2018
Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum ModelRoberto Cammi, Bo Chen, Martin RahmJournal of Computational Chemistry|October 3, 2018
RI-MP3 calculations of biomolecules based on the fragment molecular orbital methodTakeshi Ishikawa, Kota Sakakura, Yuji MochizukiPageof 593