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Journal of Molecular Modeling|October 25, 2017
Pressure-induced improvement in symmetry and change in electronic properties of SnSeJingjing Peng, Wei Li, Yu Wang, et al.Journal of Molecular Modeling|July 22, 2022
Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditionsLeandro da Silva Pereira, Leonardo BaptistaJournal of Molecular Modeling|June 21, 2018
Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminumSrishti Mishra, Md Meraj, Snehanshu PalJournal of Molecular Modeling|June 23, 2018
An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectoriesMainak Sadhukhan, B M DebJournal of Molecular Modeling|September 3, 2018
Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activityJorge Gutiérrez-Flores, Alfredo Moreno, Francisco J Vázquez, et al.Journal of Molecular Modeling|October 2, 2017
Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulationDebasish Mukherjee, Dhananjay BhattacharyyaJournal of Molecular Modeling|October 11, 2017
Dinuclear adducts of di-o-iminoquinone ligands with CoII diketonates: computational insights into two-step valence tautomeric rearrangementsA A Starikova, А G Starikov, V I MinkinJournal of Molecular Modeling|October 13, 2017
Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFTAssia Bourouina, Mâammar RekhisJournal of Molecular Modeling|April 2, 2017
DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2R Ben Said, K Essalah, M A K Sanhoury, et al.Journal of Molecular Modeling|April 2, 2017
Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2Eduardo C Aguiar, Ricardo L Longo, João Bosco P da SilvaPageof 708