Models of finely dispersed MgO and V2O5 on silica. Theoretical analysis of optical properties using TDDFT Vasilii I. AvdeevGeorgii M. Zhidomirov OriginalPaper Pages: 41 - 64
Adsorption of NO, NH3 and H2O on V2O5/TiO2 catalysts Thomas BredowThorsten HomannKarl Jug OriginalPaper Pages: 65 - 73
Closed and open-shell atomic oxygen on silver: two distinct patterns of the O1s binding energy and X-ray absorption O K-edge spectra as revealed by density functional theory Sergei Ph. RuzankinIgor ZilberbergGeorgii M. Zhidomirov OriginalPaper Pages: 75 - 85
Exchange kernel of density functional response theory from the common energy denominator approximation (CEDA) for the Kohn–Sham Green's function O. V. GritsenkoE. J. Baerends OriginalPaper Pages: 87 - 98
Comparative energies of Zn(II) cation localization as a function of the distance between two forming cation position aluminium ions in high-silica zeolites Nelly A. KachurovskayaGeorgii M. ZhidomirovRutger A. van Santen OriginalPaper Pages: 99 - 103
Estimates of magnetic resonance parameters in semi-empirical quantum chemistry N. D. ChuvylkinA. M. Tokmachev OriginalPaper Pages: 105 - 120
Intrinsic band gap in semiconductor oxides and Ti-silicalite: ab initio and DFT study N. U. ZhanpeisovK. TsujimaruM. Anpo OriginalPaper Pages: 121 - 132
A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia N. U. Zhanpeisov OriginalPaper Pages: 133 - 141