ReviewThe journal of physical chemistry letters2024
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra.
Review in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed.
- Vibrational spectra of formic acid and its dimer: I. Spectroscopic accuracy through matrix-isolation IR spectroscopy and anharmonic computations.Physical chemistry chemical physics : PCCP · 2026Article
- Spectroscopic Investigation of Thioacrolein by Variational and Perturbational Approaches.Journal of computational chemistry · 2026Article
- The simplest iminophosphane HPNH and its photoisomerization to aminophosphinidene HNature communications · 2026Article
- Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case.The journal of physical chemistry. A · 2025Article
- Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Advances in the development of quantum chemical methods and progress in multicore architectures in computer science made the simulation of infrared spectra of isolated molecules competitive with respect to established experimental methods. Although it is mainly the multidimensional potential energy surface that controls the accuracy of these calculations, the subsequent vibrational structure calculations need to be carefully converged in order to yield accurate results. As both aspects need to be considered in a balanced way, we focus on approaches for molecules of up to 12-15 atoms with respect to both parts, which have been automated to some extent so that they can be employed in routine applications. Alternatives to machine learning will be discussed, which appear to be attractive, as long as local regions of the potential energy surface are sufficient. The automatization of these methods is still in its infancy, and the generalization to molecules with large amplitude motions or molecular clusters is far from trivial, but many systems relevant for astrophysical studies are already in reach.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.