Computational Chemistry
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- 2024
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Mark
H2 formation from the E2–E4 states of nitrogenase
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- 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
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- Contribution to journal › Scientific review
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Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
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- Contribution to journal › Article
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Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
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- Contribution to journal › Article
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Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
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- 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
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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
(
- Contribution to journal › Article