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Journal of Molecular Modeling|March 2, 2018
Computational modeling of the effective Young's modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell modelEsmaeal Ghavanloo, Razie Izadi, Ali NayebiJournal of Molecular Modeling|March 5, 2018
Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodesMilanpreet Kaur, Ravinder Singh Sawhney, Derick EnglesJournal of Molecular Modeling|December 29, 2017
Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functionalLuciano Almeida Leal, Leonardo Evaristo de Sousa, Patrick Pascoal de Brito, et al.Journal of Molecular Modeling|February 22, 2018
Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT studyYu Zhao, Fei Zhao, Lihua KangJournal of Molecular Modeling|December 22, 2017
CO oxidation on inverse Ce6O12/Cu(111) catalyst: role of copper-ceria interactionsBing-Xing Yang, Yong Luo, Li-Ping YeJournal of Molecular Modeling|December 18, 2017
The phosphorelay signal transduction system in Candida glabrata: an in silico analysisNatalee Carapia-Minero, Juan Arturo Castelán-Vega, Néstor Octavio Pérez, et al.Journal of Molecular Modeling|October 4, 2017
Computational study of vicarious nucleophilic substitution reactionsLorena Meneses, Shirley Morocho, Alejandra Castellanos, et al.Journal of Molecular Modeling|November 5, 2017
Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effectJiacheng Yi, Hua FangJournal of Molecular Modeling|October 12, 2017
When theory meets experiment: the PD-1 challengeMarawan Ahmed, Khaled BarakatJournal of Molecular Modeling|October 19, 2017
A novel dihydrocoumarin under experimental and theoretical characterizationW F Vaz, J M F Custodio, N M N Rodrigues, et al.Pageof 693