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- 2022
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Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Electron transport via tyrosine-doped oligo-alanine peptide junctions : role of charges and hydrogen bonding
(
- Contribution to journal › Article
-
Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
-
Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
(
- Contribution to journal › Scientific review
-
Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
-
Mark
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
(
- Contribution to journal › Article
- 2021
-
Mark
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
(
- Contribution to journal › Scientific review
-
Mark
Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
(
- Contribution to journal › Article
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Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
(
- Contribution to journal › Article
-
Mark
Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
(
- Contribution to journal › Article