Reduced communication channels of molecular fragments and their entropy/information bond indices Roman F. Nalewajski OriginalPaper 12 July 2005 Pages: 4 - 18
Wannier-type atomic orbitals for periodic systems R. A. EvarestovD.E. UsvyatV. P. Smirnov OriginalPaper 03 May 2005 Pages: 19 - 28
A DFT study on the hydrated V2O5-TiO2-anatase catalyst: stability of monomeric species Mònica CalatayudBasma MguigChristian Minot OriginalPaper 23 May 2005 Pages: 29 - 37
About the Mulliken electronegativity in DFT Mihai V. PutzNino RussoEmilia Sicilia OriginalPaper 31 May 2005 Pages: 38 - 45
Stochastic resonance in circadian rhythms K. SriramM.S. Gopinathan OriginalPaper 10 May 2005 Pages: 46 - 51
NO adsorption on the stoichiometric and reduced SnO2(110) surface Thomas BredowGianfranco Pacchioni OriginalPaper 13 May 2005 Pages: 52 - 59
Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V2O3(0001) surface C. KolczewskiK. Hermann OriginalPaper 08 July 2005 Pages: 60 - 67
DFT ×TB − a unified quantum-mechanical hybrid method Hélio A. DuarteThomas HeineGotthard Seifert OriginalPaper 12 May 2005 Pages: 68 - 75
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes Gerrit MoritzMarkus ReiherBernd Artur Hess OriginalPaper 14 July 2005 Pages: 76 - 83
Generic implementation of semi-analytical CI gradients for NDDO-type methods S. PatchkovskiiA. KoslowskiW. Thiel OriginalPaper 14 July 2005 Pages: 84 - 89
Spectroscopic identification of adsorption properties of Zn2+ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions G.M. ZhidomirovA.A. ShubinR.A. van Santen OriginalPaper 12 May 2005 Pages: 90 - 96
Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds M.B. DarkhovskiiA.V. SoudackovA.L. Tchougréeff OriginalPaper 18 July 2005 Pages: 97 - 109
Dissociation, solvation, and dynamics of HBr in small water clusters A. GoursotG. FischerD. R. Salahub OriginalPaper 23 May 2005 Pages: 115 - 123
Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis K.D. SenF. Javier Luque OriginalPaper 15 June 2005 Pages: 124 - 128
Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies Amitava PramanikRashmi P. KalagiShridhar R. Gadre OriginalPaper 13 September 2005 Pages: 129 - 136
First principle σ-π energy separation G. GeudtnerZ. Gómez-SandovalP. Calaminici OriginalPaper 24 May 2005 Pages: 137 - 144
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals M. Krack OriginalPaper 25 May 2005 Pages: 145 - 152
Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix M. Makowska-JanusikH. ReisI.G. Economou OriginalPaper 30 May 2005 Pages: 153 - 158
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets A.H.C. HornJr-H. LinT. Clark OriginalPaper 15 July 2005 Pages: 159 - 168
Some answers to frequently asked questions about the distortive tendencies of π-electronic system P.C. HibertyS. Shaik OriginalPaper 31 May 2005 Pages: 169 - 181
Stationary points on the energy hypersurface of the reaction O3 + H•→ [•O3H]* ⇆ O2 + •OH and thermodynamic functions of •O3H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory W. M. F. FabianJ. KalcherR. Janoschek OriginalPaper 13 September 2005 Pages: 182 - 188
An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid N.R. JenaP.C. Mishra OriginalPaper 28 May 2005 Pages: 189 - 199
Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules P.K. NandiK. MandalT. Kar OriginalPaper 14 July 2005 Pages: 200 - 207
Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures R. Ponec OriginalPaper 25 May 2005 Pages: 208 - 212
Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P5 and cyclo-As5 ligands E. J. Padma Malar OriginalPaper 12 May 2005 Pages: 213 - 221
On the origin of Baeyer strain in molecules – an ab initio and DFT analysis D. BarićZ. B. Maksić OriginalPaper 30 May 2005 Pages: 222 - 228
How π-electron delocalisation reflects replacement of H+ with Li+ in variously substituted malonaldehydes T.M. KrygowskiJ.E. Zachara OriginalPaper 15 June 2005 Pages: 229 - 234
Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides Nurbosyn U. ZhanpeisovMasakazu Anpo OriginalPaper 17 June 2005 Pages: 235 - 241
MSINDO study of water adsorption on NiO surfaces D. J. SimpsonT. BredowA. R. Gerson OriginalPaper 07 July 2005 Pages: 242 - 252
