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Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
[Image: see text] 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 correlation functions...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558311/ https://www.ncbi.nlm.nih.gov/pubmed/36112978 http://dx.doi.org/10.1021/acs.jctc.2c00736 |