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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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
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- Contribution to journal › Article
- 2023
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
2023) In Journal of Chemical Theory and Computation(
- 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
2023) In Journal of Chemical Theory and Computation(
- Contribution to journal › Article
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Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
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- Contribution to journal › Article
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Mark
Phase transitions of ionic fluids in nanoporous electrodes
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- Contribution to journal › Article
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Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
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- Contribution to journal › Article
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Salt Effects on Caffeine across Concentration Regimes
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- Contribution to journal › Article
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Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
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- Contribution to journal › Article