Computational Chemistry
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- 2024
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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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Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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- Contribution to journal › Article
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Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
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- Contribution to journal › Article
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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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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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H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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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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Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
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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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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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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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A comprehensive exploration of structural and electronic properties of molybdenum clusters
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- Contribution to journal › Article
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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
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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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Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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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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Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
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- Contribution to journal › Article
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Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
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- Contribution to journal › Article