Computational Chemistry

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2002
Mark Radiative singlet-triplet transition properties from coupled-cluster response theory: The importance of the S-0 -> T-1 transition for the photodissociation of water at 193 nm
Christiansen, Ove ^LU and Gauss, J (2002) In Journal of Chemical Physics 116(15). p.6674-6686
- Contribution to journal › Article
Mark A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
Stålring, Jonna ; Bernhardsson, Anders and Malmqvist, Per-Åke ^LU (2002) In Journal of Chemical Physics 117(3). p.1010-1016
- Contribution to journal › Article
Mark A theoretical study of the 2(1)A(g)
Stalring, J ; Gagliardi, L ; Malmqvist, Per-Åke ^LU and Lindh, Roland ^LU (2002) In Molecular Physics 100(11). p.1791-1796
- Contribution to journal › Article
Mark The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, KV and Christiansen, Ove ^LU (2002) In Molecular Physics 100(11). p.1813-1828
- Contribution to journal › Article
Mark The restricted active space (RAS) state interaction approach with spin-orbit coupling
Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU and Schimmelpfennig, B (2002) In Chemical Physics Letters 357(3-4). p.230-240
- Contribution to journal › Article
Mark Theoretical study of the lowest B-1(U) states of trans-stilbene
Gagliardi, L ; Orlandi, G ; Molina, Vicent ^LU ; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361
- Contribution to journal › Article
Mark The axial N-base has minor influence on Co-C bond cleavage in cobalamins
Jensen, Kasper ^LU and Ryde, Ulf ^LU (2002) In Journal of molecular structure. Theochem 585(1). p.239-255
- Contribution to journal › Article
Mark Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
Hermida-Ramon, JM ; Karlström, Gunnar ^LU and Lindh, Roland ^LU (2002) In The Journal of Physical Chemistry Part B 106(28). p.7115-7120
- Contribution to journal › Article
Mark Theoretical characterization of the lowest-energy absorption band of pyrrole
Roos, Björn ^LU ; Malmqvist, Per-Åke ^LU ; Molina, Vicent ^LU ; Serrano-Andres, L and Merchan, M (2002) In Journal of Chemical Physics 116(17). p.7526-7536
- Contribution to journal › Article
Mark The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level
Stalring, L ; Schutz, M ; Lindh, Roland ^LU ; Karlström, Gunnar ^LU and Widmark, Per-Olof ^LU (2002) In Molecular Physics 100(21). p.3389-3399
- Contribution to journal › Article

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