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- 2018
-
Mark
QM/MM study of the reaction mechanism of sulfite oxidase
(
- Contribution to journal › Article
- 2016
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Mark
Computational Studies of Molybdenum and Tungsten Enzymes
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2015
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Mark
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
(
- Contribution to journal › Article
- 2014
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
-
Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
(
- Contribution to journal › Article
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
- 2013
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Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
(
- Contribution to journal › Article
- 2011
-
Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
(
- Contribution to journal › Article