| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the gas phase reaction SO2 + H2O → SO2OH radical
|
MOORE-PLUMMER, PATRICIA L.
|
|
2002
|
100 |
11 |
p. 1847-1853
|
artikel
|
| 2 |
A geometric approach to direct minimization
|
VAN VOORHIS, TROY
|
|
2002
|
100 |
11 |
p. 1713-1721
|
artikel
|
| 3 |
Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde
|
LISCHKA, H.
|
|
2002
|
100 |
11 |
p. 1647-1658
|
artikel
|
| 4 |
A theoretical study of the 21Ag ← 11Ag two-photon transition and its vibronic band in trans-stilbene
|
STÅLRING, JONNA
|
|
2002
|
100 |
11 |
p. 1791-1796
|
artikel
|
| 5 |
Benchmark calculations using the individually selecting configuration interaction method
|
STAMPFUSS, P.
|
|
2002
|
100 |
11 |
p. 1807-1812
|
artikel
|
| 6 |
Brueckner-type reference determinants in applications of coupled cluster methods to excited states
|
JANKOWSKI, KAROL
|
|
2002
|
100 |
11 |
p. 1741-1754
|
artikel
|
| 7 |
Computation and analysis of molecular Hartree—Fock momentum intracules
|
BESLEY, NICHOLAS A.
|
|
2002
|
100 |
11 |
p. 1763-1770
|
artikel
|
| 8 |
Diagrammatic structure of the general coupled cluster equations
|
MUSIAŁ, MONIKA
|
|
2002
|
100 |
11 |
p. 1867-1872
|
artikel
|
| 9 |
Editorial Board
|
|
|
2002
|
100 |
11 |
p. 1
|
artikel
|
| 10 |
Electron correlation and the self-interaction error of density functional theory
|
POLO, VICTOR
|
|
2002
|
100 |
11 |
p. 1771-1790
|
artikel
|
| 11 |
Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
|
KORONA, TATIANA
|
|
2002
|
100 |
11 |
p. 1723-1734
|
artikel
|
| 12 |
Experimental and theoretical study of dicyanocarbene C(CN)2
|
HAJGATO, BALAZS
|
|
2002
|
100 |
11 |
p. 1693-1702
|
artikel
|
| 13 |
Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach
|
KITAGAWA, YASUTAKA
|
|
2002
|
100 |
11 |
p. 1829-1838
|
artikel
|
| 14 |
Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function
|
SILVI, BERNARD
|
|
2002
|
100 |
11 |
p. 1659-1675
|
artikel
|
| 15 |
Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations
|
KORAMBATH, PRAKASHAN P.
|
|
2002
|
100 |
11 |
p. 1755-1761
|
artikel
|
| 16 |
Role of initial complexes in 1,2-addition reactions of disilene derivatives
|
TAKAHASHI, MASAE
|
|
2002
|
100 |
11 |
p. 1703-1712
|
artikel
|
| 17 |
Searching for quarks: a quantum chemical assisted approach
|
BARBOSA, A.G. H.
|
|
2002
|
100 |
11 |
p. 1677-1680
|
artikel
|
| 18 |
Spectroscopy and dynamics of the isolated sp2 CH chromophore in trideuteroacetaldehyde CD3CHO as derived from extrapolated SDCI ab initio calculations
|
HA, TAE-KYU
|
|
2002
|
100 |
11 |
p. 1797-1805
|
artikel
|
| 19 |
Theoretical study of hyperfine coupling constants and electron spin g factors for X2Σ+ diatomics from Groups 1 and 2
|
BRUNA, PABLO J.
|
|
2002
|
100 |
11 |
p. 1681-1691
|
artikel
|
| 20 |
Theoretical study on second hyperpolarizability for cationic pyridine derivatives
|
YAMADA, SATORU
|
|
2002
|
100 |
11 |
p. 1839-1846
|
artikel
|
| 21 |
Theory of the nucleation of protein macromolecular ions
|
BAIRD, JAMES K.
|
|
2002
|
100 |
11 |
p. 1855-1866
|
artikel
|
| 22 |
The pseudo-Jahn—Teller effect: a CASSCF diagnostic
|
BEARPARK, MICHAEL J.
|
|
2002
|
100 |
11 |
p. 1735-1739
|
artikel
|
| 23 |
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
|
KONGSTED, JACOB
|
|
2002
|
100 |
11 |
p. 1813-1828
|
artikel
|
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