| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
|
Doll, K.
|
|
2005
|
115 |
5 |
p. 354-360
|
artikel
|
| 2 |
Assignment of the First Photoelectron Band of CH3CHBr(X2A) Using Ab-initio and Density Functional Theory (DFT) Computational Calculations
|
Zamanpour, M. H. N.
|
|
2006
|
115 |
5 |
p. 343-347
|
artikel
|
| 3 |
CO2 Activation by Zr+ and ZrO+ in Gas Phase
|
Rondinelli, F.
|
|
2006
|
115 |
5 |
p. 434-440
|
artikel
|
| 4 |
Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results
|
Sancho-García, J. C.
|
|
2006
|
115 |
5 |
p. 427-433
|
artikel
|
| 5 |
Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol
|
Zhang, Ling
|
|
2006
|
115 |
5 |
p. 391-397
|
artikel
|
| 6 |
Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method
|
Li, Hui
|
|
2006
|
115 |
5 |
p. 385-390
|
artikel
|
| 7 |
Information Theory, the Shape Function, and the Hirshfeld Atom
|
Ayers, Paul W.
|
|
2006
|
115 |
5 |
p. 370-378
|
artikel
|
| 8 |
On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes
|
Nemukhin, Alexander V.
|
|
2005
|
115 |
5 |
p. 348-353
|
artikel
|
| 9 |
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements
|
Dyall, Kenneth G.
|
|
2006
|
115 |
5 |
p. 441-447
|
artikel
|
| 10 |
Structural and Electronic Characterization of Antioxidants from Marine Organisms
|
Belcastro, Marcella
|
|
2006
|
115 |
5 |
p. 361-369
|
artikel
|
| 11 |
Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O
|
Liu, Yang
|
|
2006
|
115 |
5 |
p. 410-426
|
artikel
|
| 12 |
Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe
|
Gomes, André Severo Pereira
|
|
2006
|
115 |
5 |
p. 398-409
|
artikel
|
| 13 |
Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces
|
Berthier, G.
|
|
2006
|
115 |
5 |
p. 379-384
|
artikel
|
| 14 |
The Silicon Carbonyls Revisited: On the Existence of a Planar Si(CO)4
|
Belanzoni, P.
|
|
2006
|
115 |
5 |
p. 448-459
|
artikel
|
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