Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

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%