Computational Chemistry

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2002
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 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 Polyampholyte-induced repulsion between charged surfaces: Monte Carlo simulation studies
Broukhno, Andrei ^LU ; Khan, Malek O ; Åkesson, Torbjörn ^LU and Jönsson, Bo ^LU (2002) In Langmuir 18(16). p.6429-6436
- Contribution to journal › Article
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 Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects
Olsen, L ; Christiansen, Ove ^LU ; Hemmingsen, L ; Sauer, SPA and Mikkelsen, KV (2002) In Journal of Chemical Physics 116(4). p.1424-1434
- Contribution to journal › Article
Mark Density Functional Study of Surface Forces in Athermal Polymer Solutions with Addititve Hard Sphere Interactions. Solvent Effects, Capillary Condensation and Capillary-Induced Surface Transitions.
Forsman, Jan ^LU ; Woodward, Clifford E. and Freasier, Ben C. (2002) In Journal of Chemical Physics 117(4). p.1915-1926
- 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

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