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Journal of Molecular Modeling|June 11, 2020
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drugZeng Yulin, Ouyang Shuosi, Jing ZhaoJournal of Molecular Modeling|May 7, 2021
Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentialsHyok-Chol Ri, Hak-Son Jin, Jong-Chol Cha, et al.Journal of Molecular Modeling|May 5, 2021
Role of π conjugation in n-hexylphenothiazine dyes for solar cell-a density functional theory approachV Mohankumar, P Pounraj, M Senthil Pandian, et al.Journal of Molecular Modeling|May 9, 2021
Evaluating the covalent binding of carbapenems on BlaC using noncovalent interactionsLu Sun, Hongjun Fan, Shijun ZhongJournal of Molecular Modeling|June 12, 2020
Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory studyNorma Flores-Holguín, Asghar Abbas, Daniel Glossman-MitnikJournal of Molecular Modeling|June 1, 2020
Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side productsPeng Li, Wenxia Niu, Jizhou Wu, et al.Journal of Molecular Modeling|May 22, 2020
Bound state solutions of the Schrödinger equation and its application to some diatomic moleculesC A Onate, A Abolarinwa, S O Salawu, et al.Journal of Molecular Modeling|May 22, 2020
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIMVictor Hugo Malamace da Silva, José Walkimar de Mesquita Carneiro, Leonardo Moreira da Costa, et al.Journal of Molecular Modeling|May 11, 2020
Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniquesAuwal Muhammad, Pongsak Khunrae, Thana SutthibutpongJournal of Molecular Modeling|June 5, 2020
Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculationsR Behjatmanesh-Ardakani, A HeydariPageof 693