Computational Chemistry
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- 2024
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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
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- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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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
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
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
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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
Perspective: multi-configurational methods in bio-inorganic chemistry
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- Contribution to journal › Scientific review
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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
- 2023
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Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
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- Contribution to journal › Article