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Journal of Molecular Modeling|February 11, 2016
Mechanistic investigation of palladium-catalyzed amidation of aryl halidesYun Liang, Ying Ren, Jianfeng Jia, et al.Journal of Molecular Modeling|January 20, 2016
Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicalsLiu Yan, Wang Wenliang, Liu Zhongwen, et al.Journal of Molecular Modeling|September 26, 2015
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ringTianyi Wang, Chunmei Zheng, Xuedong Gong, et al.Journal of Molecular Modeling|September 2, 2015
Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapySudharsana Sundarrajan, Sajitha Lulu, Mohanapriya ArumugamJournal of Molecular Modeling|October 1, 2015
Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastomaRituparna Bhattacharjee, Arpita Devi, Seema MishraJournal of Molecular Modeling|August 31, 2015
DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquidStevan Armaković, Sanja J Armaković, Milan Vraneš, et al.Journal of Molecular Modeling|August 31, 2015
Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energiesYong-Xiang Li, Shu-Sen Chen, Fu-de RenJournal of Molecular Modeling|August 13, 2015
Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplaseYingting Cai, Jingxiao Bao, Xingzhen Lao, et al.Journal of Molecular Modeling|August 13, 2015
Catalytic mechanisms of Au₁₁ and Au₁₁-nPt n (n=1-2) clusters: a DFT investigation on the oxidation of CO by O₂Xueli Cheng, Yanyun Zhao, Feng Li, et al.Journal of Molecular Modeling|August 26, 2015
Modeling studies on the uptake of hydrogen molecules by grapheneChang Kon Kim, Byung Ho Park, Soo Jin Park, et al.Pageof 699