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Journal of Molecular Modeling|September 6, 2012
A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivativesQing-guo Wei, Wen-jing Shi, Fu-de Ren, et al.Journal of Molecular Modeling|May 12, 2016
Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potentialRui-Zhi Feng, Shu-Hai Zhang, Fu-de Ren, et al.Journal of Molecular Modeling|March 1, 2013
A comparative theoretical investigation into the strength of the trigger-bond in the Na⁺, Mg²⁺ and HF complexes involving the nitro group of R-NO₂ (R = -CH₃, -NH₂ and -OCH₃) or the C = C bond of (E)-O₂N-CH = CH-NO₂Lin Zhang, Fu-de Ren, Duan-lin Cao, et al.Journal of Molecular Modeling|July 10, 2014
A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complexGuang-ming Zhao, Yu-cun Liu, Wen-jing Shi, et al.Journal of Molecular Modeling|December 6, 2011
A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F-H...π interactions between HF and LBBL (L = -H, : CO, :NN, -Cl, -CN and -NC)Zhao-ming Yang, Lin Zhang, Li-zhen Chen, et al.Journal of Molecular Modeling|August 26, 2009
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li(+) or Na (+)Duan-lin Cao, Fu-de Ren, Ya-qing Feng, et al.Journal of Molecular Modeling|April 27, 2013
A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6Jian-feng Guo, Wen-jing Shi, Fu-de Ren, et al.Journal of Molecular Modeling|July 3, 2020
Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H<sub>2</sub>O by many-body interaction and density functional reactivity theoryHui-Ru Gong, Fu-de Ren, Lin-Xiu Zhao, et al.Journal of Molecular Modeling|July 31, 2020
Theoretical prediction of the impact sensitivities of energetic C-nitro compoundsShuang-Jun Chang, Hai-Long Bai, Fu-de Ren, et al.Journal of Molecular Modeling|February 18, 2021
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fieldsKang-Bo Sun, Shu-Hai Zhang, Fu-de Ren, et al.Pageof 5