ArticleThe journal of physical chemistry letters2020
An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra.
Article in The journal of physical chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials.Journal of chemical theory and computation · 2024Article
- A sub-ppbv-level Acetone and Ethanol Quantum Cascade Laser Based Photoacoustic Sensor - Characterization and Multi-Component Spectra Recording in Synthetic Breath.Photoacoustics · 2023Article
- An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.Journal of chemical information and modeling · 2023Review
- High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra.Analytical chemistry · 2021Article
- Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra.Journal of chemical theory and computation · 2020Article
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Authors and funding
2 authors.
Funding
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Abstract
Computational chemistry has become a central tool in spectroscopic studies in most of chemical science. The quality of a calculated vibrational spectrum is commonly expressed as the deviation of the peak position from the experimental reference. With the increasing application of vibrational spectroscopy to complex (biological) systems, this is likely not sustainable. Here we present a quality measure for theoretical vibrational spectra based on matching the spectra to a reference database with the help of correlation coefficients. This approach can easily be applied to large sets of data and complex spectra without easily identifiable peak positions. We demonstrate this on a database of infrared spectra of 670 compounds using six different theoretical (DFT and force field) methods. Most importantly, it is intuitively understandable by both theoreticians and experimentalists.
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