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2003
Mark Heavy element quantum chemistry - the multiconfigurational approach.
Roos, Björn ^LU ; Malmqvist, Per-Åke ^LU and Gagliardi, L (2003)
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Molecular orbital theory.
Roos, Björn ^LU and Ryde, Ulf ^LU (2003) In Comprehensive Coordination Chemistry 2 (Vol. 1)
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Molcas: a program package for computational chemistry.
Karlström, Gunnar ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Ryde, Ulf ^LU ; Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Cossi, M ; Schimmelpfennig, B and Neogrady, P , et al. (2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239
- Contribution to journal › Article
Mark Molcas programmer’s guide
Krogh, Jesper Wisborg ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2003)
- Book/Report › Report
2002
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 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 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
2001
Mark A theoretical study of the copper–cysteine bond in blue copper proteins
Ryde, Ulf ^LU ; Olsson, Mats H. M. ; Roos, Björn ^LU and Borin-Carlos, Antonio (2001) In Theoretical Chemistry Accounts 105(6). p.452-462
- Contribution to journal › Article
2000
Mark On the role of strain in blue copper proteins
Ryde, Ulf ^LU ; Olsson, Mats H M ^LU ; Roos, Björn O. ^LU ; De Kerpel, Jan O A and Pierloot, Kristine (2000) In Journal of Biological Inorganic Chemistry 5(5). p.565-574
- Contribution to journal › Article

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