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Journal of Molecular Modeling|June 11, 2016
Theoretical insights into the properties of amino acid ionic liquids in aqueous solutionXueying Zhu, Hongqi AiJournal of Molecular Modeling|July 22, 2017
Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2Bo Lu, Xueying Zhang, Lingpeng Meng, et al.Journal of Molecular Modeling|August 10, 2017
Polaron dynamics in oligoacene stacksMarcelo Lopes Pereira Junior, Luiz Antonio Ribeiro JuniorJournal of Molecular Modeling|August 13, 2017
DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 clusterDuy Quang Dao, Truong Dinh Hieu, Thong Le Minh Pham, et al.Journal of Molecular Modeling|August 13, 2017
The adsorption of NO, NH3, N2 on carbon surface: a density functional theory studyJiayong Wang, Mo Yang, Debing Deng, et al.Journal of Molecular Modeling|August 13, 2017
Structural phase transition of BeTe: an ab initio molecular dynamics studySebahaddin AlptekinJournal of Molecular Modeling|September 23, 2017
Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexesDiego Chaparro, Jorge Alí-TorresJournal of Molecular Modeling|September 25, 2017
A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubesNa Hou, Yuan-Yuan Wu, Qing Wei, et al.Journal of Molecular Modeling|September 25, 2017
DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorptionLei Zhao, Feng Long Gu, Minjae Kim, et al.Journal of Molecular Modeling|September 18, 2017
Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitriniteSong Yu, Jiang Bo, Li JiahongPageof 697