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- 2024
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Mark
Perspective: multi-configurational methods in bio-inorganic chemistry
(
- Contribution to journal › Scientific review
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Mark
Proton Transfer Kinetics in Histidine Side Chains Determined by pH-Dependent Multi-Nuclear NMR Relaxation
(
- Contribution to journal › Article
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Mark
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(
- Contribution to journal › Article
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Mark
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
(
- Contribution to journal › Article
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Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(
- Contribution to journal › Article
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Mark
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
(
- Contribution to journal › Article
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Mark
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
(
- Contribution to journal › Article
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Mark
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
(
- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(
- Contribution to journal › Article
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Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
2024) In Chemical Science(
- Contribution to journal › Article
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Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
(
- Contribution to journal › Article
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
(
- Contribution to journal › Article
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Mark
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
(
- Contribution to journal › Article
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Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
(
- Contribution to journal › Article
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Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
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Mark
Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
(
- Contribution to journal › Article
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Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
(
- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article