Computational Chemistry
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- 2022
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Mark
Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
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- Contribution to journal › Article
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Mark
Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived 2LMCT Excited States
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- Contribution to journal › Article
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Mark
Borylation in the Second Coordination Sphere of FeIICyanido Complexes and Its Impact on Their Electronic Structures and Excited-State Dynamics
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- Contribution to journal › Article
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Mark
Computational protein crystallography : How to get the most out of your data
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
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- Contribution to journal › Article
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Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
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- Contribution to journal › Article
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Mark
Interfacial behaviours of ionic fluids : Theory and simulations
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article