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- 2018
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Mark
Recent progress in first-principles methods for computing the electronic structure of correlated materials
(
- Contribution to journal › Scientific review
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
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Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article
-
Mark
Theoretical perspectives on ultrafast and non-linear spectroscopy
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
(
- Contribution to journal › Article
- 2017
-
Mark
Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface
(
- Contribution to journal › Article
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Mark
Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In2O3(111) : Nanomanipulation and Theory
(
- Contribution to journal › Article
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Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
-
Mark
Strain Dependent Light-off Temperature in Catalysis Revealed by Planar Laser-Induced Fluorescence
(
- Contribution to journal › Article
- 2016
-
Mark
Recent developments in the ABINIT software package
(
- Contribution to journal › Article