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Journal of Molecular Modeling|April 28, 2018
A DFT study of the structure-property relationships of bistetrazole-based high-nitrogen energetic metal complexesQiong Wu, Zewu Zhang, Bo Kou, et al.Journal of Molecular Modeling|June 18, 2018
Analyzing ZnO clusters through the density-functional theoryIrineo-Pedro Zaragoza, Luis-Antonio Soriano-Agueda, Raymundo Hernández-Esparza, et al.Journal of Molecular Modeling|June 18, 2018
Covalent character and electric field dependence of H2-AgX (X = F - I)Xinying LiJournal of Molecular Modeling|May 4, 2018
Mechanism for the depolymerization of cellulose under alkaline conditionsChunfu Shao, Kunpeng Shi, Qingyuan Hua, et al.Journal of Molecular Modeling|April 18, 2019
What is semiempirical molecular orbital theory approximating?Johannes T Margraf, Pavlo O DralJournal of Molecular Modeling|April 19, 2019
A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressureLingjun Yue, Li Lv, Ziwei Xu, et al.Journal of Molecular Modeling|August 16, 2018
In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)Amarjeet Kumar, Suman Kumar Dhar, Naidu SubbaraoJournal of Molecular Modeling|August 16, 2018
High-temperature superconductivity as viewed from the maximum hardness principleWojciech Grochala, Mariana DerzsiJournal of Molecular Modeling|August 17, 2018
The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical surveyRodrigo A L Silva, Sandro F de Brito, Daniel F S Machado, et al.Journal of Molecular Modeling|August 23, 2018
Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio studyAmit Sahu, Krishnakanta Mondal, Prasenjit GhoshPageof 696