Computational Chemistry
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- 2024
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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
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- 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
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
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- Contribution to journal › Article
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Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
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- Contribution to journal › Article
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
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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
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- 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