Computational Chemistry

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2003
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 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 Titration of fatty acids solubilized in catonic, nonionic and anionic micelles: Theory and experiment.
da Silva, Fernando L B ; Bogren, Dan ; Söderman, Olle ^LU and Jönsson, Bo ^LU (2002) In The Journal of Physical Chemistry Part B 106(13). p.3515-3522
- Contribution to journal › Article
Mark On the influence of dielectric saturation and medium granularity on ion-ion interaction and reorganization energies associated with electron-transfer processes in condensed matter
Karlström, Gunnar ^LU (2002) In The Journal of Physical Chemistry Part B 106(20). p.5302-5311
- 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 Restrained point-charge models for disaccharides
Sigfridsson, E ; Ryde, Ulf ^LU and Bush, BL (2002) In Journal of Computational Chemistry 23(3). p.351-364
- Contribution to journal › Article
Mark Quantum chemical geometry optimizations in proteins using crystallographic raw data.
Ryde, Ulf ^LU ; Olsen, Lars and Nilsson, Kristina ^LU (2002) In Journal of Computational Chemistry 23(11). p.1058-1070
- 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 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 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

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