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- 2009
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Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
(
- Contribution to journal › Article
- 2008
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
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- Contribution to journal › Article
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Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
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- Contribution to journal › Article
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Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
(
- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
(
- Contribution to journal › Article
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Mark
Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
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- Contribution to journal › Article
- 2007
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Mark
Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
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- Contribution to journal › Article
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Mark
General transition-state force field for cytochrome p450 Hydroxylation
(
- Contribution to journal › Article
- 2006
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Mark
Quantum Chemical Study of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals
(
- Contribution to journal › Article