| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations of the ${} ^2{\bi P}_{{\b 1}\over {\b 2}} \hbox{-}{} ^2{\bi P}_{{\b 3} \over {\b 2}} $ splitting in the thallium atom
|
Wahlgren, Ulf
|
|
1997
|
97 |
1-4 |
p. 324-330
|
artikel
|
| 2 |
A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules
|
Lee, Timothy J.
|
|
1997
|
97 |
1-4 |
p. 185-194
|
artikel
|
| 3 |
A comparative study of high-spin manganese and iron complexes
|
Blomberg, Margareta R. A.
|
|
1997
|
97 |
1-4 |
p. 72-80
|
artikel
|
| 4 |
A determinantal approach to spin-orbit configuration interaction
|
Sjøvoll, Merethe
|
|
1997
|
97 |
1-4 |
p. 301-312
|
artikel
|
| 5 |
A minimal distortion localization of occupied orbitals in supermolecule calculations of intermolecular interactions
|
Ahmadi, G. Reza
|
|
1997
|
97 |
1-4 |
p. 41-46
|
artikel
|
| 6 |
An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin
|
Piqueras, Mari Carmen
|
|
1997
|
97 |
1-4 |
p. 81-87
|
artikel
|
| 7 |
Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions
|
Chaban, Galina
|
|
1997
|
97 |
1-4 |
p. 88-95
|
artikel
|
| 8 |
A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models
|
Halkier, Asger
|
|
1997
|
97 |
1-4 |
p. 150-157
|
artikel
|
| 9 |
A theoretical study of the N8 cubane to N8 pentalene isomerization reaction
|
Gagliardi, Laura
|
|
1997
|
97 |
1-4 |
p. 136-142
|
artikel
|
| 10 |
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
|
Eichkorn, Karin
|
|
1997
|
97 |
1-4 |
p. 119-124
|
artikel
|
| 11 |
Benchmark calculations with correlated molecular wave functionsXII. Core correlation effects on the homonuclear diatomic molecules B2-F2
|
Peterson, Kirk A.
|
|
1997
|
97 |
1-4 |
p. 251-259
|
artikel
|
| 12 |
Biography of Jan Erik Almlöf
|
,
|
|
1997
|
97 |
1-4 |
p. 3-4
|
artikel
|
| 13 |
Bond lengths and reorganization energies in fullerenes and their ions
|
Duškesas, Grigorijus
|
|
1997
|
97 |
1-4 |
p. 110-118
|
artikel
|
| 14 |
Corannulene-based fullerene fragments C20H10-C50H10: when does a buckybowl become a buckytube?
|
Baldridge, Kim K.
|
|
1997
|
97 |
1-4 |
p. 67-71
|
artikel
|
| 15 |
Coupling between the convergence behavior of basis set and electron correlation: a quantitative study
|
Martin, Jan M. L.
|
|
1997
|
97 |
1-4 |
p. 227-231
|
artikel
|
| 16 |
Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde
|
Leszczynski, Jerzy
|
|
1997
|
97 |
1-4 |
p. 195-202
|
artikel
|
| 17 |
Determination of diabatic states through enforcement of configurational uniformity
|
Atchity, Gregory J.
|
|
1997
|
97 |
1-4 |
p. 47-58
|
artikel
|
| 18 |
Direct relativistic MP2: properties of ground state CuF, AgF and AuF
|
Laerdahl, Jon K.
|
|
1997
|
97 |
1-4 |
p. 177-184
|
artikel
|
| 19 |
Direct SCF direct static-exchange calculations of electronic spectra
|
Ågren, Hans
|
|
1997
|
97 |
1-4 |
p. 14-40
|
artikel
|
| 20 |
Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules
|
Panas, Itai
|
|
1997
|
97 |
1-4 |
p. 232-239
|
artikel
|
| 21 |
Electronic structure of axially ligated rhodium carboxylates: π back-bonding revisited
|
Sargent, Andrew L.
|
|
1997
|
97 |
1-4 |
p. 283-288
|
artikel
|
| 22 |
Expectation values of operators in approximate two-component relativistic theories
|
Barysz, Maria
|
|
1997
|
97 |
1-4 |
p. 260-270
|
artikel
|
| 23 |
Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method
|
Couty, Marc
|
|
1997
|
97 |
1-4 |
p. 96-109
|
artikel
|
| 24 |
Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study
|
Salhi-Benachenhou, N.
|
|
1997
|
97 |
1-4 |
p. 277-282
|
artikel
|
| 25 |
Hydrogen transfer in the presence of amino acid radicals
|
Siegbahn, Per E. M.
|
|
1997
|
97 |
1-4 |
p. 289-300
|
artikel
|
| 26 |
Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations
|
Almlöf, Jan Erik
|
|
1997
|
97 |
1-4 |
p. 10-13
|
artikel
|
| 27 |
Molecular integrals over Gaussian-type geminal basis functions
|
Persson, B. Joakim
|
|
1997
|
97 |
1-4 |
p. 240-250
|
artikel
|
| 28 |
Multiple basis sets in calculations of triples corrections in coupled-cluster theory
|
Klopper, Wim
|
|
1997
|
97 |
1-4 |
p. 164-176
|
artikel
|
| 29 |
Network computing: the Hartree-Fock calculation as a model
|
Lüthi, Hans Peter
|
|
1997
|
97 |
1-4 |
p. 211-226
|
artikel
|
| 30 |
On the significance of the trigger reaction in the action of the calicheamicin γ1I anti-cancer drug
|
Lindh, Roland
|
|
1997
|
97 |
1-4 |
p. 203-210
|
artikel
|
| 31 |
Publications of Jan Erik Almlöf
|
,
|
|
1997
|
97 |
1-4 |
p. 5-9
|
artikel
|
| 32 |
RI-MP2: first derivatives and global consistency
|
Weigend, Florian
|
|
1997
|
97 |
1-4 |
p. 331-340
|
artikel
|
| 33 |
Spinor optimization for a relativistic spin-dependent CASSCF program
|
Fleig, Timo
|
|
1997
|
97 |
1-4 |
p. 125-135
|
artikel
|
| 34 |
Structures and vibrational spectra for protonated carbonyl sulfide
|
Saebø, Svein
|
|
1997
|
97 |
1-4 |
p. 271-276
|
artikel
|
| 35 |
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
|
Kendall, Rick A.
|
|
1997
|
97 |
1-4 |
p. 158-163
|
artikel
|
| 36 |
The inner-hydrogen migration in free base porphyrin
|
Baker, Jon
|
|
1997
|
97 |
1-4 |
p. 59-66
|
artikel
|
| 37 |
The unimolecular chemistry of protonated glycine and the proton affinity of glycine: a computational model
|
Uggerud, Einar
|
|
1997
|
97 |
1-4 |
p. 313-316
|
artikel
|
| 38 |
The X˜1A1, a˜3B1, a˜1B˜1, and B˜1A1 electronic states of SiH2
|
Yamaguchi, Yukio
|
|
1997
|
97 |
1-4 |
p. 341-349
|
artikel
|
| 39 |
Valence ionization potentials and cation radicals of prototype porphyrins. The remarkable performance of nonlocal density functional theory
|
Ghosh, Abhik
|
|
1997
|
97 |
1-4 |
p. 143-149
|
artikel
|
| 40 |
Variational transition state theory without the minimum-energy path
|
Villa, Jordi
|
|
1997
|
97 |
1-4 |
p. 317-323
|
artikel
|
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