On the art of computing the IR spectra of molecules in the condensed phase
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Publisher
Elsevier
Reference84 articles.
1. An unscaled quantum mechanical harmonic force field for p-benzoquinone
2. Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation
3. Structures and Vibrational Frequencies of the Quinones in Rb. sphaeroides Derived by a Combined Density Functional/Molecular Mechanics Approach
4. [20] Infrared spectroscopy applied to biochemical and biological problems
5. Substrate binding and enzyme function investigated by infrared spectroscopy
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4. MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations;Journal of Computational Chemistry;2012-06-20
5. The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding;The Journal of Chemical Physics;2007-12-21
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