Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes Tingting GuoShiwei YinYun Wang Regular Article 19 October 2017 Article: 126
On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond Wiktor ZierkiewiczMariusz Michalczyk Regular Article Open access 17 October 2017 Article: 125
Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge Xia WangJianzhuang Yao Regular Article 13 October 2017 Article: 124
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides Sherin JoyVommina V. SureshbabuGanga Periyasamy Regular Article 13 October 2017 Article: 123
NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity Afshan MohajeriNasim HassaniS. Hosein Mousavipour Regular Article 13 October 2017 Article: 122
Vibrational distribution and dynamics study of the HCN(v 1, v 2, v 3) product in the CN + CH4 hydrogen abstraction reaction J. Espinosa-GarciaJ. C. Garcia-Bernaldez Regular Article 12 October 2017 Article: 121
Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods Wei FengHuiling LiuDandan Zhang Regular Article 12 October 2017 Article: 120
Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study Khadra TahriTarik OuahraniJulien Pilmé Regular Article 11 October 2017 Article: 119
Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients Saeedeh TashakorMohammad R. NoorbalaMansoor Namazian Regular Article 10 October 2017 Article: 118
Theoretical and experimental investigation of UV–Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications Ugo CosentinoClaudio GrecoAlberto Baiardi Regular Article 09 October 2017 Article: 117
Calculation of pore diameters in zeolites Diego BermúdezGerman Sastre Regular Article 06 October 2017 Article: 116
