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2008
Mark Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
Rydberg, Patrik ; Ryde, Ulf ^LU and Olsen, Lars (2008) In Journal of Chemical Theory and Computation 4(8). p.1369-1377
- Contribution to journal › Article
Mark Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
Swerts, Ben ; Chibotaru, Liviu F. ; Lindh, Roland ^LU ; Seijo, Luis ; Barandiaran, Zoila ; Clima, Sergiu ; Pierloot, Kristin and Hendrickx, Marc F. A. (2008) In Journal of Chemical Theory and Computation 4(4). p.586-594
- Contribution to journal › Article
2007
Mark Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
Öhrn, Anders ^LU and Karlström, Gunnar ^LU (2007) In Journal of Chemical Theory and Computation 3(6). p.1993-2001
- Contribution to journal › Article
Mark General transition-state force field for cytochrome p450 Hydroxylation
Rydberg, Patrik ^LU ; Olsen, Lars ; Norrby, Per-Ola and Ryde, Ulf ^LU (2007) In Journal of Chemical Theory and Computation 3(5). p.1765-1773
- Contribution to journal › Article
2006
Mark Quantum Chemical Study of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals
Persson, Petter ^LU ; Lundqvist, M. J. ; Ernstorfer, R. ; Goddard III, W. A. and Willig, Frank (2006) In Journal of Chemical Theory and Computation 2(2). p.441-451
- Contribution to journal › Article
2005
Mark New general tools for constrained geometry optimizations
De Vico, Luca ^LU ; Olivucci, Massimo and Lindh, Roland ^LU (2005) In Journal of Chemical Theory and Computation 1(5). p.1029-1037
- Contribution to journal › Article
Mark Accurate QM/MM free energy calculations of enzyme reactions: Methylation by catechol O-methyltransferase
Rod, Thomas ^LU and Ryde, Ulf ^LU (2005) In Journal of Chemical Theory and Computation 1(6). p.1240-1251
- Contribution to journal › Article

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