ArticleJournal of chemical theory and computation2022
Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed, 12 citations in OpenAlex.
- Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.Journal of computational chemistry · 2025Article
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1 author at 1 institution in 1 country.
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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 correlation functions of velocities, weighted by specific observables: the Atomic Polar Tensors (APTs) and the Atomic Axial Tensors (AATs). Indeed, AWV shows to correctly reproduce the experimental spectra for systems in the gas and liquid phases, both in the case of weakly and strongly interacting systems. The comparison with the experimental spectra is striking especially in the fingerprint region, as demonstrated by the three benchmark systems discussed: (1
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