Computational Chemistry
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- 2022
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Benchmarking ANO-R basis set for multiconfigurational calculations
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- Contribution to journal › Article
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Electro-mechanically switchable hydrocarbons based on [8]annulenes
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- Contribution to journal › Article
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Interactions between conducting surfaces in salt solutions
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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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Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
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- Contribution to journal › Article
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Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
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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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Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
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- Contribution to journal › Article
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Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
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- Contribution to journal › Article