Computational Chemistry

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2002
Mark Coordination of the neptunyl ion with carbonate ions and water: a theoretical study.
Gagliardi, Laura and Roos, Björn ^LU (2002) In Inorganic Chemistry 41(5). p.1315-1319
- Contribution to journal › Article
Mark Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O
Christiansen, Ove ^LU ; Ruden, TA ; Ruud, K and Helgaker, T (2002) In Journal of Chemical Physics 116(19). p.8334-8342
- 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 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 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
Mark Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study
Serrano-Andres, L ; Pou-Amerigo, R ; Fülscher, Markus P ^LU and Borin, AC (2002) In Journal of Chemical Physics 117(4). p.1649-1659
- Contribution to journal › Article
Mark Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations
Fleig, Timo ^LU and Sadlej, AJ (2002) In Physical Review A (Atomic, Molecular and Optical Physics) 65(3).
- Contribution to journal › Article
Mark Quasi diabatic CASSCF state functions
Fülscher, Markus P ^LU and Serrano-Andres, L (2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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

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