Computational Chemistry
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- 2022
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Mark
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
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- Contribution to journal › Article
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Mark
Hybrids between Rubus caesius and Rubus sect. Corylifolii (Rosaceae) and their relation to R. cyclomorphus, R. tiliaster, R. glauciformis, R. slesvicensis and R. firmus
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- Contribution to journal › Article
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Mark
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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Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
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- Contribution to journal › Scientific review
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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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Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
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- Contribution to journal › Article
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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
Extending relativistic linear response theory to address solvent effects
2022)(
- Thesis › Doctoral thesis (compilation)