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The Journal of Physical Chemistry. A|July 15, 2006
Theoretical studies on the heats of formation and the interactions among the difluoroamino groups in polydifluoroaminocubanesXue-Hai Ju, Yu-Min Li, He-Ming XiaoSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 18, 2024
Theoretical study on optimizing dipeptidomimetic isocyanonaphthalene chemosensor and the fluorescence mechanism for detecting Hg2Xiu-Min Liu, Qi-Ying Xia, Xue-Hai JuJournal of Molecular Modeling|April 12, 2023
Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperaturesXing Li, Liang Song, Ying Zhao, et al.Journal of Molecular Modeling|February 26, 2018
Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cellsWen Yan, Kadali Chaitanya, Zhi-Dan Sun, et al.Chemistry, an Asian Journal|October 25, 2024
Enhancing Burning Rate of Ammonium Nitrate by Ammonia Borane: Mechanism from Reactive Molecular Dynamics SimulationYin Yu, Jun Jiang, Cai-Chao Ye, et al.Journal of Molecular Modeling|March 3, 2026
Molecular dynamics simulation of TNT/ATL cocrystal morphology under different conditionsDa Li, Xuan Zhou, Xiu-Lin Zeng, et al.Physical Chemistry Chemical Physics : PCCP|January 17, 2025
Elaborating H-bonding effect and excited state intramolecular proton transfer of 2-(2-hydroxyphenyl)benzothiazole based D-π-A fluorescent dyeXiu-Min Liu, Yin Yu, Shu-Ying Xu, et al.Physical Chemistry Chemical Physics : PCCP|April 28, 2021
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanicsMei Zheng, Andres Jaramillo-Botero, Xue-Hai Ju, et al.Molecules (Basel, Switzerland)|April 17, 2020
Theoretical Investigation of Energetic Salts with Pentazolate AnionHao-Ran Wang, Chong Zhang, Bing-Cheng Hu, et al.Journal of Molecular Modeling|April 30, 2010
Density functional theory study on (LiNH2)n (n=1-5) clustersSu-Qin Zhou, Su-Min Zhou, Tao Hu, et al.Pageof 7