Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
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DOI: 10.1021/acs.jctc.6b00733
Abstract: Linear and two-dimensional infrared (IR) spectroscopy of site-specific probe molecules provides an opportunity to gain a molecular-level understanding of the local hydrogen-bonding network, conformational dynamics, and long-range electrostatic interactions in condensed-phase and biological systems. A… read more here.
Keywords: mode; molecular dynamics; perturbation; probe molecules ... See more keywords