Computational Chemistry
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- 2022
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Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
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- Contribution to journal › Article
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Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
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- Contribution to journal › Article
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Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
2022)(
- Thesis › Doctoral thesis (compilation)
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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
Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes
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- Contribution to journal › Article
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Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
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- Contribution to journal › Article
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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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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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On stability and relaxation techniques for partitioned fluid-structure interaction simulations
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- Contribution to journal › Article
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The influence of hydrodynamic damping on the motion of an immersed elastic cantilever
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- Contribution to journal › Article