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Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants
Jun Ho Choi,
Minhaeng Cho
Department of Chemistry
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Contribution to journal
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Article
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peer-review
49
Citations (Scopus)
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Dive into the research topics of 'Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants'. Together they form a unique fingerprint.
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Chemical Compounds
Dipole
100%
IR Spectroscopy
69%
Vibrational Frequency
65%
Vibrational Spectrum
64%
Electric Potential
44%
Hamiltonian
38%
Quantum Chemistry
36%
Exciton
33%
Statistical Ensemble
33%
IR Spectrum
28%
Polypeptide
27%
Polarization
25%
Molecular Dynamics
24%
Amide
23%
Simulation
21%
Hydrogen Bond
20%
Solvent
15%
Protein
13%
Physics & Astronomy
dipoles
73%
water
57%
spectroscopy
52%
vibrational spectra
37%
liquids
26%
Hessian matrices
25%
amides
20%
polypeptides
20%
quantum chemistry
20%
shoulders
19%
configurations
17%
hydrogen bonds
17%
line shape
16%
coupled modes
16%
eigenvectors
14%
eigenvalues
14%
proteins
13%
excitons
13%
oscillators
12%
molecular dynamics
12%
vibration
11%
matrices
9%
electric potential
9%
polarization
9%
approximation
8%
simulation
6%