Computational Chemistry
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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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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
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- Contribution to journal › Article
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Mark
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
(
- 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
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- 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
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- Contribution to journal › Article
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Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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- Contribution to journal › Article
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Mark
Influence of Selective Carbon 1s Excitation on Auger–Meitner Decay in the ESCA Molecule
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
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- 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
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
(
- Contribution to journal › Scientific review
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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
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C∧N∧C) Pincer Ligand─A Comparative Study
(
- Contribution to journal › Article
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
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Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article