Computational Chemistry
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- 2022
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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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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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QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
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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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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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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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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
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- Contribution to journal › Article
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A program system for self-consistent embedded potentials for ionic crystals
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- Contribution to journal › Article
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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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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