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Towards Automated and Accurate Predictions of Chemical Reactivity Using Semi-Empirical Quantum Chemistry
Jimmy Charnley Kromann
Department of Chemistry
SCIENCE PhD theses
Overview
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Dive into the research topics of 'Towards Automated and Accurate Predictions of Chemical Reactivity Using Semi-Empirical Quantum Chemistry'. Together they form a unique fingerprint.
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Chemical Compounds
Quantum Chemistry
100%
Chemical Reactivity
96%
Solvation
52%
Reaction Enthalpy
39%
Error
34%
Electrophilic Aromatic Substitution
20%
Chemical Compound
16%
Calculation Method
16%
Enthalpy of Formation
14%
Regioselectivity
14%
Gibbs Free Energy
11%
Carbon Atom
7%
pH Value
6%
Molecule
5%