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Journal of Molecular Modeling|March 20, 2015
Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclustersJuan D Ripoll, Sol M Mejía, Matthew J L Mills, et al.Journal of Molecular Modeling|November 14, 2022
Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics methodGui-Yun Hang, Tao Wang, Jin-Tao Wang, et al.Journal of Molecular Modeling|January 30, 2023
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulationMin Wu, Feng Gao, Xiaofang Li, et al.Journal of Molecular Modeling|August 20, 2025
Sensing attributes of ethylbenzene and methyl ethyl ketone vapours using novel β-arsenic nitride nanosheets based on first-principles studyR Chandiramouli, A Varshini, V NagarajanJournal of Molecular Modeling|March 22, 2023
The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloyCan Zhang, Ben Han, Mingxing ShiJournal of Molecular Modeling|March 23, 2023
Hollow polyhedral structures and properties of Ag2n-1Sn- (n = 2-11) clusters: A theoretical studyZhimei Tian, Chongfu Song, Chang Wang, et al.Journal of Molecular Modeling|March 25, 2023
Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculationsYa-Le Tao, Juan Gao, Qi-Jun Liu, et al.Journal of Molecular Modeling|March 27, 2023
Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodesGaurav Sikri, Ravinder Singh SawhneyJournal of Molecular Modeling|March 2, 2023
Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoidsWenjing Ding, Zhan Zhang, Xi Chen, et al.Journal of Molecular Modeling|March 6, 2023
Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reactionSubhadip Ghosh, Ria Sinha Roy, Prasanta K NandiPageof 696