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- 2022
-
Mark
Anion-cation contrast of small molecule solvation in salt solutions
(
- Contribution to journal › Article
-
Mark
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
(
- Contribution to journal › Article
-
Mark
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
(
- Contribution to journal › Article
-
Mark
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Extending relativistic linear response theory to address solvent effects
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(
- Contribution to journal › Article
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Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
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Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)