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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
Jan Halborg Jensen
Kemisk Institut
78
Citationer (Scopus)
75
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Keyphrases
Electronic Structure Methods
100%
Aqueous Solution
100%
Binding Energy
100%
Free Energy Difference
66%
Explicit Solvent
33%
Dispersion Effect
33%
Imaginary Frequency
33%
Electronic Structure Theory
33%
Molecular Symmetry
33%
Activation Energy
33%
Anharmonicity
33%
Three-body
33%
Activation Free Energy
33%
Continuum Model
33%
Host-guest Complex
33%
Reaction Free Energy
33%
Solvation Free Energy
33%
Conformational Sampling
33%
Ion Effect
33%
Solvent Effect
33%
Ionization State
33%
Chemistry
Electronic State
100%
Binding Energy
100%
Free Energy
100%
Aqueous Solution
100%
Free Energy of Binding
20%
Solvation
20%
Host-Guest Complex
20%
Molecular Symmetry
20%
Anharmonicity
20%
Biochemistry, Genetics and Molecular Biology
Aqueous Solution
100%
Binding Energy
100%
Solvation
33%
Dispersion
33%