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Kinetics and thermodynamics of the reaction between the •OH radical and adenine – a theoretical investigation
Birgitte Olai Milhøj,
Stephan P. A. Sauer
Kemisk Institut
17
Citationer (Scopus)
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Keyphrases
Thermodynamics
100%
Tunneling Correction
100%
OH Radical
100%
CCSD(T)
66%
BHandHLYP
66%
Hydrogen Abstraction
66%
Aug-cc-pVTZ
33%
Bell
33%
Quantum Chemical Calculations
33%
Exchange-correlation Functionals
33%
M06-2X
33%
Nucleobases
33%
Reaction Rate Constant
33%
Computational Methods
33%
Wigner
33%
Reaction Pathway
33%
Barrier Height
33%
B3LYP
33%
Overall Rate
33%
Single Point
33%
Chemistry
Adenine
100%
Rate Constant
60%
CCSD
40%
Hydrogen
40%
Nucleobase
20%
Heterocyclic Compound
20%
Reaction Path
20%
Reaction Rate Constant
20%
Density Functional Theory
20%
DFT-B3LYP Calculation
20%
Quantum Chemical Calculations
20%