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Journal of Molecular Modeling|April 6, 2020
Beryllium bonding: insights from the σ- and π-hole analysisM Esmaïl AlikhaniJournal of Molecular Modeling|March 29, 2020
Structural and electronic properties of nanosize semiconductor HfSin0/-/2- (n = 6-16) material: a double-hybrid density functional theory investigationCaixia Dong, Jucai Yang, Jun LuJournal of Molecular Modeling|September 12, 2020
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalystsAndriy Kovalenko, Vladimir NeburchilovJournal of Molecular Modeling|December 23, 2017
Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary systemHasan Özsoy, Nevin Uras-Aytemiz, F Mine BalcıJournal of Molecular Modeling|December 28, 2017
Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexesChonticha Suwattanasophon, Napat Songtawee, Peter Wolschann, et al.Journal of Molecular Modeling|October 30, 2019
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric fieldYong Wang, Fu-de Ren, Duan-Lin CaoJournal of Molecular Modeling|February 15, 2019
CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigationPedro H de Oliveira Neto, João P C C Rodrigues, Leonardo E de Sousa, et al.Journal of Molecular Modeling|February 15, 2019
Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysisWilma Groenewald, Ricardo A Parra-Cruz, Christof M Jäger, et al.Journal of Molecular Modeling|May 12, 2006
Structure and stability of neutral polyoxometalate cages: (Mo2O6)m (m=1-13)Fu-Qiang Zhang, Hai-Shun Wu, Yuan-Yuan Xu, et al.Journal of Molecular Modeling|May 4, 2006
The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solutionOlaf G Othersen, Harald Lanig, Timothy ClarkPageof 695