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- 2023
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Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
2023) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
-
Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
2023) In Physical Chemistry Chemical Physics(
- Contribution to journal › Article
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
- 2022
-
Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
-
Mark
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
(
- Contribution to journal › Article
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Mark
Anion-cation contrast of small molecule solvation in salt solutions
(
- Contribution to journal › Article
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Mark
Aggregation of gluten proteins - from wheat seed biology to hydrogels : Scientific modelling based primarily on Monte-Carlo and HPLC methods
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review