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An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water
Jiali Gao
Chemistry (Twin Cities)
Research output
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Contribution to journal
›
Article
›
peer-review
76
Scopus citations
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Dive into the research topics of 'An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water'. Together they form a unique fingerprint.
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Chemical Compounds
Decarboxylation
59%
Transition State
47%
Reaction Path
41%
Solvent Effect
36%
Polarization
28%
Free Energy of Activation
24%
Aqueous Solvent
22%
Perturbation Theory
22%
Application
18%
Ab Initio Calculation
16%
Gibbs Free Energy
14%
Simulation
12%
Aqueous Solution
10%
Solvent
9%
Engineering & Materials Science
Decarboxylation
100%
Chemical reactions
57%
Free energy
46%
Polarization
35%
Molecular orbitals
32%
Water
31%
Charge distribution
27%
Chemical activation
17%
Medicine & Life Sciences
Decarboxylation
81%
Water
38%
Statistical Factor Analysis
12%