Hybrid exchange correlation functionals and potentials: Concept elaboration A. V. Arbuznikov OriginalPaper Open access Pages: S1 - S31
New generation of semiempirical methods of molecular modeling based on the theory of group functions A. L. Chugreev OriginalPaper Pages: S32 - S54
Interplay of computational chemistry and transient absorption spectroscopy in the ultrafast studies E. A. PritchinaN. P. GritsanM. S. Platz OriginalPaper Pages: S55 - S63
Quantum-chemical study of the effects of noncovalent interactions on the nuclear magnetic screening constants of pyrimidine base associates A. A. NafikovaR. M. AminovaV. S. Reznik OriginalPaper Pages: S64 - S78
Molecular fragmentation on collision with protons for freon and propane molecules A. V. TulubK. V. Simon OriginalPaper Pages: S79 - S93
Ab initio quantum-chemical study of the reaction mechanisms of acetylene in superbasic media. Noncatalytic vinylation of methanol E. Yu. LarionovaN. M. VitkovskayaB. A. Trofimov OriginalPaper Pages: S94 - S99
Ab initio quantum-chemical study of vinylation of pyrrole and 2-phenylazopyrrole with acetylene in a KOH/DMSO system V. B. KobychevN. M. VitkovskayaB. A. Trofimov OriginalPaper Pages: S100 - S110
Mechanism of olefin epoxidation with transition metal peroxo complexes: DFT study I. V. Yudanov OriginalPaper Pages: S111 - S124
Electronic structure of crystalline uranium nitride: LCAO DFT calculations R. A. ÉvarestovA. I. PaninM. V. Losev OriginalPaper Pages: S125 - S133
Extremal isotopic dependence of structural phase transitions in H-bonded materials: One problem in solid state quantum chemistry A. A. LevinS. P. DolinT. Yu. Mikhailova OriginalPaper Pages: S134 - S140
Theoretical study of the structure of the C60@C450 nanoparticle and relative motion of the encapsulated C60 molecule O. E. Glukhova OriginalPaper Pages: S141 - S146
DFT quantum-chemical calculations of nitrogen oxide chemisorption and reactivity on the Cu(100) surface I. I. ZakharovA. V. SuvorinO. I. Zakharova OriginalPaper Pages: S147 - S159
Models of active sites in supported Cu metal catalysts in 1,2-dichloroethane dechlorination. DFT analysis V. I. AvdeevV. I. KovalchukJ. L. d’Itri OriginalPaper Pages: S160 - S170
DFT analysis of the mechanism of 1,2-dichloroethane dechlorination on supported Cu-Pt bimetallic catalysts V. I. AvdeevV. I. KovalchukJ. L. d’Itri OriginalPaper Pages: S171 - S183