| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular analysis of dimethyl ether dimer. Thermodynamic properties
|
Hermida-Ramón, Jose M.
|
|
2000
|
105 |
1 |
p. 1-6
|
artikel
|
| 2 |
A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects
|
De Corte, David
|
|
2000
|
105 |
1 |
p. 39-45
|
artikel
|
| 3 |
Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory
|
Jaramillo, Juanita
|
|
2000
|
105 |
1 |
p. 62-67
|
artikel
|
| 4 |
Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics
|
Guseinov, I. I.
|
|
2000
|
105 |
1 |
p. 93-95
|
artikel
|
| 5 |
Extensions of the Marcus equation for the prediction of approximate transition state geometries in hydrogen transfer and methyl transfer reactions
|
Blowers, Paul
|
|
2000
|
105 |
1 |
p. 46-54
|
artikel
|
| 6 |
Isomorphism in electron-pair densities of atoms
|
Koga, Toshikatsu
|
|
2000
|
105 |
1 |
p. 96-99
|
artikel
|
| 7 |
Molecular orbital study on the OH stretching frequency of the phenol dimer and its cation
|
Ghosh, Tapas K.
|
|
2000
|
105 |
1 |
p. 31-38
|
artikel
|
| 8 |
Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study
|
Magalhães, A. L.
|
|
2000
|
105 |
1 |
p. 68-76
|
artikel
|
| 9 |
Self-consistent reaction field calculation of solvent reorganization energy in electron transfer: a dipole-reaction field interaction model
|
Li, Xiang-Yuan
|
|
2000
|
105 |
1 |
p. 77-85
|
artikel
|
| 10 |
The inclusion of electron correlation in intermolecular potentials: applications to the formamide dimer and liquid formamide
|
Brdarski, Steve
|
|
2000
|
105 |
1 |
p. 7-14
|
artikel
|
| 11 |
Theoretical predictions of the structure, gas-phase acidity and aromaticity of 1,2-diseleno-3,4-dithiosquaric acid
|
Zhou, Lixin
|
|
2000
|
105 |
1 |
p. 86-92
|
artikel
|
| 12 |
Theoretical studies of isomers of C3H2 using a multiconfigurational approach
|
Rubio, Mercedes
|
|
2000
|
105 |
1 |
p. 15-30
|
artikel
|
| 13 |
Valence 4p functions for the first-row transition metal atoms
|
Tatewaki, Hiroshi
|
|
2000
|
105 |
1 |
p. 55-61
|
artikel
|
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