Manuscripts
Editorial
Celebrating 50 years of the
International Journal of Quantum
Chemistry
Matteo Cavalleri
1960s
Nature of Quantum
Chemistry
Per-Olov Löwdin
International Journal of Quantum
Chemistry, JAN 1967
DOI: 10.1002/qua.560010103
1970s
Møller–Plesset theory for atomic
ground state energies
J.S. Binkley, J.A. Pople
International Journal of Quantum
Chemistry, MAR 1975
DOI: 10.1002/qua.560090204
A new energy decomposition scheme
for molecular interactions within the Hartree-Fock
approximation
Kazuo Kitaura, Keiji Morokuma
International Journal of Quantum
Chemistry, MAR 1976
DOI: 10.1002/qua.560100211
State vectors and propagators in
many-electron theory. A unified approach
Jan Linderberg, Yngve Öhrn
International Journal of Quantum
Chemistry, JUL 1977
DOI: 10.1002/qua.560120114
Simplifications in the generation
and transformation of two-electron integrals in
molecular calculations
Nelson H.F. Beebe, Jan Linderberg
International Journal of Quantum
Chemistry, OCT 1977
DOI: 10.1002/qua.560120408
Matrix element evaluation in the
unitary group approach to the electron correlation
problem
Isaiah Shavitt
International Journal of Quantum
Chemistry, 12 MAR
1978
DOI: 10.1002/qua.560140803
1980s
The complete active space SCF
method in a fock-matrix-based super-CI
formulation
Björn O. Roos
International Journal of Quantum Chemistry,
10 MAR 1980
DOI: 10.1002/qua.560180822
New implementation of the graphical
unitary group approach for multireference direct
configuration interaction calculations
Hans Lischka, Ron Shepard, Franklin B. Brown,
Isaiah Shavitt
International Journal of Quantum
Chemistry, 8 MAR 1981
DOI: 10.1002/qua.560200810
Density functionals for coulomb
systems
Elliott H. Lieb
International Journal of Quantum
Chemistry, SEP 1983
DOI: 10.1002/qua.560240302
1990s
Kramers-restricted
closed-shell CCSDtheory
Lucas Visscher, Kenneth G. Dyall, Timothy J.
Lee
International Journal of Quantum
Chemistry, 25 FEB 1995
DOI: 10.1002/qua.560560844
Relativistic regular two-component
Hamiltonians
E. van Lenthe, R. van Leeuwen, E.J. Baerends, J.G.
Snijders
International Journal of Quantum
Chemistry, 5 FEB 1996
DOI:
10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U
Spin-catalysis phenomena
Boris F. Minaev, Hans Ågren
International Journal of Quantum
Chemistry, 5 FEB 1996
DOI:
10.1002/(SICI)1097-461X(1996)57:3<519::AID-QUA25>3.0.CO;2-X
Understanding relativistic effects
of chemical bonding
W.H.E. Schwarz, A. Rutkowski, S.G. Wang
International Journal of Quantum
Chemistry, 15 FEB 1996
DOI:
10.1002/(SICI)1097-461X(1996)57:4<641::AID-QUA11>3.0.CO;2-3
On-top pair-density interpretation
of spin density functional theory, with
applications to magnetism
John P. Perdew, Matthias Ernzerhof, Kieron Burke,
Andreas Savin
International Journal of Quantum
Chemistry, 1997
DOI:
10.1002/(SICI)1097-461X(1997)61:2<197::AID-QUA2>3.0.CO;2-R
2000s
Electron distributions in
radicals
Viktor N. Staroverov, Ernest R. Davidson
International Journal of Quantum
Chemistry, 10 MAR 2000
DOI:
10.1002/(SICI)1097-461X(2000)77:1<316::AID-QUA30>3.0.CO;2-5
Two-response-time model based on
CM2/INDO/S2 electrostatic potentials for the
dielectric polarization component of solvatochromic
shifts on vertical excitation energies
Jiabo Li, Christopher J. Cramer, Donald G.
Truhlar
International Journal of Quantum
Chemistry, 10 MAR 2000
DOI:
10.1002/(SICI)1097-461X(2000)77:1<264::AID-QUA24>3.0.CO;2-J
Semiempirical local spin: Theory
and implementation of the ZILSH method for
predicting Heisenberg exchange constants of
polynuclear transition metal complexes
Ted A. O’Brien, Ernest R. Davidson
International Journal of Quantum
Chemistry, 28 JAN 2003
DOI: 10.1002/qua.10513
Population analyses that utilize
projection operators
Aurora E. Clark, Ernest R. Davidson
International Journal of Quantum
Chemistry, 22 APR 2003
DOI: 10.1002/qua.10576
Linear response formalism for the
Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham
problem: First- and second-order nuclear
displacement derivatives of the energy
Alexei V. Matveev, Vladimir A. Nasluzov, Notker
Rösch
International Journal of Quantum Chemistry, 6 AUG
2007
DOI: 10.1002/qua.21501
2010s
Toward anharmonic computations of
vibrational spectra for large molecular
systems
Vincenzo Barone, Malgorzata Biczysko, Julien
Bloino, Monika Borkowska-Panek, Ivan Carnimeo,
Pawel Panek
International Journal of Quantum
Chemistry, 30 AUG 2011
DOI: 10.1002/qua.23224
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