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Journal of Molecular Modeling|October 29, 2013
A DFT study on the thermal cracking of JP-10Lei Yue, Hu-Jun Xie, Xiao-Mei Qin, et al.Journal of Molecular Modeling|December 11, 2014
Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental studyV B Delchev, K B Gavazov, I G ShterevJournal of Molecular Modeling|April 1, 2014
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactionsMehdi D Esrafili, Parisa JuybanJournal of Molecular Modeling|April 1, 2014
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theoriesDouglas Henrique Pereira, Lucas Colucci Ducati, Roberto Rittner, et al.Journal of Molecular Modeling|February 19, 2014
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivityPavlo O DralJournal of Molecular Modeling|May 22, 2014
Quantum chemical study of atmospheric aggregates: HCl•HNO3•H2SO4Marian Verdes, Miguel PaniaguaJournal of Molecular Modeling|June 20, 2014
Core-valence correlation effects on IR calculations: the BF3 and BCl3 casesWagner E Richter, Arnaldo F Silva, Luciano N Vidal, et al.Journal of Molecular Modeling|January 22, 2015
Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligandsXiaozhen Gao, Nan Li, R Bruce King, et al.Journal of Molecular Modeling|June 18, 2014
Theoretical study on the reaction mechanism of carbaryl with OH radicalsShengmin Sun, Kun Zhang, Yang Lu, et al.Journal of Molecular Modeling|June 6, 2015
Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulideRosivaldo S Borges, Juliana P Oliveira, Rafaelle F Matos, et al.Pageof 696