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- 2013
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
(
- Contribution to journal › Article
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Mark
Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
(
- Contribution to journal › Article
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Mark
Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
(
- Contribution to journal › Article
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Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
(
- Contribution to journal › Article
-
Mark
On the origin of the halo stabilization.
(
- Contribution to journal › Article
-
Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
(
- Contribution to journal › Article
-
Mark
Faunus - a flexible framework for Monte Carlo simulation
(
- Contribution to journal › Article
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Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
(
- Contribution to journal › Scientific review
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Mark
Dissociation of water molecules after O1s→4a1 excitation
2013) ECAMP11(
- Contribution to conference › Abstract
- 2012
-
Mark
Monte Carlo simulations of a clay inspired model suspension: the role of rim charge
(
- Contribution to journal › Article