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Journal of Molecular Modeling|September 21, 2017
A CASSCF/CASPT2 investigation on electron detachments from ScSi n- (n = 4-6) clustersMinh Thao Nguyen, Quoc Tri Tran, Van Tan TranJournal of Molecular Modeling|August 4, 2017
Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptorNargis Tabassum, Qianyun Ma, Guanzhao Wu, et al.Journal of Molecular Modeling|August 21, 2017
Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding modeOmid Zarei, Silvia Benvenuti, Fulya Ustun-Alkan, et al.Journal of Molecular Modeling|June 19, 2016
Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studiesSaeed AslanzadehJournal of Molecular Modeling|July 16, 2017
Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical studyNa Cheng, Changqiao Zhang, Yongjun LiuJournal of Molecular Modeling|July 14, 2017
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation studyHassan Hashemzadeh, Heidar RaissiJournal of Molecular Modeling|November 25, 2020
Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potentialBenedict I Ita, Hitler Louis, Emmanuel I Ubana, et al.Journal of Molecular Modeling|November 5, 2020
Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligandsS M Aldoshin, K V Bozhenko, A N Utenyshev, et al.Journal of Molecular Modeling|November 5, 2020
Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approachBilal Ahmad Farooqi, Muhammad Yar, Ayesha Ashraf, et al.Journal of Molecular Modeling|November 6, 2020
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theoryTianwei Mu, Yu Xi, Manhong Huang, et al.Pageof 695