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Including torsional anharmonicity in canonical and microcanonical reaction path calculations
Jingjing Zheng
,
Donald G Truhlar
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
24
Scopus citations
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Dive into the research topics of 'Including torsional anharmonicity in canonical and microcanonical reaction path calculations'. Together they form a unique fingerprint.
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Keyphrases
Reaction Pathway
100%
Torsional Anharmonicity
100%
Microcanonical
100%
Path Calculation
100%
Free Energy
50%
Torsional Potential
50%
Multi-structural
50%
Canonical Variational Transition State Theory
25%
Transition State
25%
Variational
25%
Stationary Point
25%
Hydrogen Abstraction
25%
Anharmonicity
25%
Energy Curve
25%
Isobutanol
25%
Harmonic Oscillator
25%
OH Radical
25%
Chemistry
Reaction Path
100%
Anharmonicity
100%
Torsional Potential
40%
Free Energy
40%
Transition State Theory
20%
Transition State
20%
Isobutanol
20%
Harmonic Oscillator
20%