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Physical Chemistry Chemical Physics : PCCP|May 24, 2019
Cooperativity effect of the ππ interaction between drug and DNA on intercalative binding induced by H-bonds: a QM/QTAIM investigation of the curcuminadenineH<sub>2</sub>O model systemWen-Jing Shi, Fu-de RenJournal of Molecular Modeling|July 11, 2020
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-D-glucosamine complex with Na<sup>+</sup> and H<sub>2</sub>OJin-An Zhao, Fu-de RenJournal of Molecular Modeling|November 14, 2021
A correction into "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields"Fu-de Ren, Kang-Bo SunMolecules (Basel, Switzerland)|June 19, 2024
Finite Temperature String with Order Parameter as Collective Variables for Molecular Crystal: A Case of Polymorphic Transformation of TNT under External Electric FieldShi-Jie Niu, Fu-De RenJournal of Molecular Modeling|November 5, 2021
Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzeneFu-de Ren, Xiong Cao, Yu-Tong CuiJournal of Molecular Modeling|March 22, 2017
Theoretical insight into the BH<sub>3</sub>·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storageHe Zhao, Fu-de Ren, Yan-Hong WangJournal of Molecular Modeling|October 30, 2019
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric fieldYong Wang, Fu-de Ren, Duan-Lin CaoJournal of Molecular Modeling|November 29, 2019
Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fieldsBao-Guo Wang, Fu-de Ren, Yong WangJournal of Molecular Modeling|November 5, 2015
A theoretical investigation into the strength of N-NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMXBao-Guo Wang, Fu-de Ren, Wen-Jing ShiJournal of Molecular Modeling|August 31, 2015
Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energiesYong-Xiang Li, Shu-Sen Chen, Fu-de RenPageof 5