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Journal of Molecular Modeling|August 22, 2020
The thermal decomposition process of Composition B by ReaxFF/lg force fieldJingwei Meng, Shuhai Zhang, Ruijun Gou, et al.Journal of Molecular Modeling|April 14, 2023
DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocagesR A Taha, A S Shalabi, M M Assem, et al.Journal of Molecular Modeling|April 16, 2023
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitorsAlireza MohebbiJournal of Molecular Modeling|August 8, 2020
A robust effect of the defect on the switching behavior in carbon-based molecular deviceHamed Beyramienanlou, Hamid VahedJournal of Molecular Modeling|April 13, 2023
Exploring the role of 2D-C2N monolayers in potassium ion batteriesMustafa M Kadhim, Nasier Sadoon, Zainab Sabri Abbas, et al.Journal of Molecular Modeling|April 4, 2023
Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT studyHongda Cai, Hui Lu, Baipei Liu, et al.Journal of Molecular Modeling|April 5, 2023
3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitorsJing Zhao, Na Yu, Xuemin Zhao, et al.Journal of Molecular Modeling|March 27, 2021
Fast and accurate procedure to perform SCF or DFT calculation for large moleculesAli H Pakiari, M SalarhajiJournal of Molecular Modeling|July 9, 2020
Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibioticsMeshari AlazmiJournal of Molecular Modeling|March 13, 2015
Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cagesJianying Zhang, Xuedong GongPageof 694