DFT meets Bayesian inference: creating a framework for the assignment of calculated vibrational frequencies

Digital Discovery 2026 Open access

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Authors: Michael Nicolaou, Hans Martin Senn, Emma Gibson, Mario Alberto González-Jiménez, Laia Vilà‐Nadal
DOI: 10.1039/d5dd00453e
Cited by: 3
References: 55

Abstract

Determination of vibrational modes in aromatic VOCs via DFT and Bayesian inference to match theoretical and experimental spectra.

Fields of Study & Subjects

Advanced Chemical Sensor Technologies Various Chemistry Research Topics Molecular Spectroscopy and Structure

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
2
Pages
592–602
Publication date
1 January 2026
Language
EN