Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
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DOI: 10.1021/acs.jctc.2c00736
Abstract: The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory (DFT) molecular dynamics. AWV calculates the spectra by the Fourier Transform of the time… read more here.
Keywords: vibrational circular; dynamics awv; molecular dynamics; dft molecular ... See more keywords