Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate Rong ChenLiang ZhangGuoming Liang Regular Article 01 August 2018 Article: 119
Cs+–π interactions and the design of macrocycles for the capture of environmental radiocesium (Cs-137): DFT, QTAIM, and CSD studies Fabio Pichierri Regular Article 01 August 2018 Article: 118
The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions Najmeh MostafaviAli Ebrahimi Regular Article 31 July 2018 Article: 117
Theoretical exploration of H2X (X = O, S, Se) and HY (Y = F, Cl, Br) assisted H2-release from ammonia-borane and related compounds: mechanistic insights from theoretical viewpoint Avik GhoshTamalika AshAbhijit K. Das Regular Article 31 July 2018 Article: 116
Estimation of heats of formation for nitrogen-rich cations using G3, G4, and G4 (MP2) theoretical methods Ayushi NirwanVikas D. Ghule Regular Article 30 July 2018 Article: 115
Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation Gui-Yun HangWen-Li YuZhen Li Regular Article 28 July 2018 Article: 114
Dissociation and oxidation mechanism of methanol on Al12N12 cage: a DFT study Dandan ZhangWei FengGuanghui Yang Regular Article 27 July 2018 Article: 113
Ground and low-lying excited states of DyCl studied by the four-component relativistic configuration interaction methods Shigeyoshi YamamotoHiroshi Tatewaki Regular Article 25 July 2018 Article: 112
On the q-deformed exponential-type potentials G. OvandoJ. J. PeñaJ. García-Martínez Regular Article 13 July 2018 Article: 111
Scientific outline of Claudio Zicovich-Wilson Alejandro Ramírez-SolísRoberto Dovesi Editorial 10 July 2018 Article: 110
Simple computational screening of potential singlet fission molecules Christophe MatchJeffery PerkinsGeorg Schreckenbach Regular Article 06 July 2018 Article: 109
