| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V2O3(0001) surface
|
Kolczewski, C.
|
|
2005
|
114 |
1-3 |
p. 60-67
|
artikel
|
| 2 |
Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules
|
Nandi, P.K.
|
|
2005
|
114 |
1-3 |
p. 200-207
|
artikel
|
| 3 |
About the Mulliken electronegativity in DFT
|
Putz, Mihai V.
|
|
2005
|
114 |
1-3 |
p. 38-45
|
artikel
|
| 4 |
A DFT study on the hydrated V2O5-TiO2-anatase catalyst: stability of monomeric species
|
Calatayud, Mònica
|
|
2005
|
114 |
1-3 |
p. 29-37
|
artikel
|
| 5 |
Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies
|
Pramanik, Amitava
|
|
2005
|
114 |
1-3 |
p. 129-136
|
artikel
|
| 6 |
An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid
|
Jena, N.R.
|
|
2005
|
114 |
1-3 |
p. 189-199
|
artikel
|
| 7 |
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes
|
Moritz, Gerrit
|
|
2005
|
114 |
1-3 |
p. 76-83
|
artikel
|
| 8 |
Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures
|
Ponec, R.
|
|
2005
|
114 |
1-3 |
p. 208-212
|
artikel
|
| 9 |
Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P5 and cyclo-As5 ligands
|
Padma Malar, E. J.
|
|
2005
|
114 |
1-3 |
p. 213-221
|
artikel
|
| 10 |
DFT ×TB − a unified quantum-mechanical hybrid method
|
Duarte, Hélio A.
|
|
2005
|
114 |
1-3 |
p. 68-75
|
artikel
|
| 11 |
Dissociation, solvation, and dynamics of HBr in small water clusters
|
Goursot, A.
|
|
2005
|
114 |
1-3 |
p. 115-123
|
artikel
|
| 12 |
Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis
|
Sen, K.D.
|
|
2005
|
114 |
1-3 |
p. 124-128
|
artikel
|
| 13 |
Entanglement and phase
|
Krüger, Thomas
|
|
2005
|
114 |
1-3 |
p. 110-114
|
artikel
|
| 14 |
First principle σ-π energy separation
|
Geudtner, G.
|
|
2005
|
114 |
1-3 |
p. 137-144
|
artikel
|
| 15 |
Generic implementation of semi-analytical CI gradients for NDDO-type methods
|
Patchkovskii, S.
|
|
2005
|
114 |
1-3 |
p. 84-89
|
artikel
|
| 16 |
How π-electron delocalisation reflects replacement of H+ with Li+ in variously substituted malonaldehydes
|
Krygowski, T.M.
|
|
2005
|
114 |
1-3 |
p. 229-234
|
artikel
|
| 17 |
Karl Jug's 65th birthday
|
Bredow, Thomas
|
|
2005
|
114 |
1-3 |
p. 2-3
|
artikel
|
| 18 |
MSINDO study of water adsorption on NiO surfaces
|
Simpson, D. J.
|
|
2005
|
114 |
1-3 |
p. 242-252
|
artikel
|
| 19 |
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
|
Horn, A.H.C.
|
|
2005
|
114 |
1-3 |
p. 159-168
|
artikel
|
| 20 |
NO adsorption on the stoichiometric and reduced SnO2(110) surface
|
Bredow, Thomas
|
|
2005
|
114 |
1-3 |
p. 52-59
|
artikel
|
| 21 |
On the origin of Baeyer strain in molecules – an ab initio and DFT analysis
|
Barić, D.
|
|
2005
|
114 |
1-3 |
p. 222-228
|
artikel
|
| 22 |
Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix
|
Makowska-Janusik, M.
|
|
2005
|
114 |
1-3 |
p. 153-158
|
artikel
|
| 23 |
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
|
Krack, M.
|
|
2005
|
114 |
1-3 |
p. 145-152
|
artikel
|
| 24 |
Reduced communication channels of molecular fragments and their entropy/information bond indices
|
Nalewajski, Roman F.
|
|
2005
|
114 |
1-3 |
p. 4-18
|
artikel
|
| 25 |
Some answers to frequently asked questions about the distortive tendencies of π-electronic system
|
Hiberty, P.C.
|
|
2005
|
114 |
1-3 |
p. 169-181
|
artikel
|
| 26 |
Spectroscopic identification of adsorption properties of Zn2+ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions
|
Zhidomirov, G.M.
|
|
2005
|
114 |
1-3 |
p. 90-96
|
artikel
|
| 27 |
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
|
Fabian, W. M. F.
|
|
2005
|
114 |
1-3 |
p. 182-188
|
artikel
|
| 28 |
Stochastic resonance in circadian rhythms
|
Sriram, K.
|
|
2005
|
114 |
1-3 |
p. 46-51
|
artikel
|
| 29 |
Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides
|
Zhanpeisov, Nurbosyn U.
|
|
2005
|
114 |
1-3 |
p. 235-241
|
artikel
|
| 30 |
The 65th birthday of Karl Jug
|
Köster, A.M.
|
|
2005
|
114 |
1-3 |
p. 1
|
artikel
|
| 31 |
Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds
|
Darkhovskii, M.B.
|
|
2005
|
114 |
1-3 |
p. 97-109
|
artikel
|
| 32 |
Wannier-type atomic orbitals for periodic systems
|
Evarestov, R. A.
|
|
2005
|
114 |
1-3 |
p. 19-28
|
artikel
|
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