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2003
Mark On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
Gagliardi, L. ; La Manna, G. and Roos, Björn ^LU (2003) In Faraday Discussions 124. p.63-68
- Contribution to journal › Article
Mark An accurate quartic force field and fundamental frequencies for the ozonide anion.
Lee, T J ; Roos, Björn ^LU ; Dateo, C E and Rubio, M (2003) In Collection of Czechoslovak Chemical Communications 68(1). p.189-201
- Contribution to journal › Article
Mark The ground state and electronic spectrum of CUO - a mystery.
Roos, Björn ^LU ; Widmark, Per-Olof ^LU and Gagliardi, L (2003) In Faraday Discussions 124. p.57-62
- Contribution to journal › Article
Mark A theoretical investigation of valence and Rydberg electronic states of acrolein
Aquilante, Francesco ^LU ; Barone, V and Roos, Björn ^LU (2003) In Journal of Chemical Physics 119(23). p.12323-12334
- Contribution to journal › Article
Mark The allyl radical revisited: A theoretical study of the electronic spectrum.
Aquilante, Francesco ^LU ; Jensen, Kasper ^LU and Roos, Björn ^LU (2003) In Chemical Physics Letters 380(5-6). p.689-698
- Contribution to journal › Article
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 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

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