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Journal of Molecular Modeling|February 29, 2020
Towards an unified chemical model of secondary bondingBernard Silvi, Esmaïl Alikhani, Henryk RatajczakJournal of Molecular Modeling|March 18, 2020
Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigationsYucong Ma, Tingting Zhou, Wenqin Zhu, et al.Journal of Molecular Modeling|March 18, 2020
The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interactionAayatti Mallick Gupta, Sukhendu MandalJournal of Molecular Modeling|March 18, 2020
Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazineRaza Ullah Khan, Weihua ZhuJournal of Molecular Modeling|January 25, 2019
Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) by OH and NO3 radicals and Cl atoms: a DFT approachSubrata Paul, Nand Kishor Gour, Ramesh Chandra DekaJournal of Molecular Modeling|January 12, 2019
Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombinationSergey V Panteleev, Artëm E Masunov, Subith S VasuJournal of Molecular Modeling|January 12, 2019
Theoretical studies on a new series of 1,2,3,4-tetrazine 1,3-dioxide annulation with an imidazole ring or oxazole ringChunmei Zheng, Tianyi Wang, Fengyun Wang, et al.Journal of Molecular Modeling|January 17, 2019
Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxidesA Z de Oliveira, I B Ferreira, C T Campos, et al.Journal of Molecular Modeling|November 27, 2019
The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFCKunnan Qu, Cong FengJournal of Molecular Modeling|November 27, 2019
First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzeneWei-Hong Liu, Wei Zeng, Han Qin, et al.Pageof 695