ArticleJournal of chemical theory and computation2022
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates.
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 11 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
11 citing papers in PubMed, 34 citations in OpenAlex.
- Adaptive Vibrational CoordinatesJournal of chemical theory and computation · 2026Article
- Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals.Journal of chemical theory and computation · 2026Article
- Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework.Journal of chemical theory and computation · 2026Article
- Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations.The journal of physical chemistry letters · 2025Article
- Universal vibrational anharmonicity in carbyne-like materials.Nature communications · 2025Article
- DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.The journal of physical chemistry. A · 2023Article
- Mid-infrared Laser Spectroscopy of Jet-Cooled Formic Acid Trimer: Mode-Dependent Line Broadening in the C-O Stretching Region.The journal of physical chemistry letters · 2023Article
- DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase.Journal of chemical theory and computation · 2023Article
- Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods.The journal of physical chemistry. A · 2023Article
- Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy.Journal of chemical theory and computation · 2023Article
- Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The present paper is devoted to the implementation and validation of a second-order perturbative approach to anharmonic vibrations, followed by variational treatment of strong couplings (GVPT2) based on curvilinear internal coordinates. The main difference with respect to the customary Cartesian-based formulation is that the kinetic energy operator is no longer diagonal, and has to be expanded as well, leading to additional terms which have to be taken into proper account. It is, however, possible to recast all the equations as well-defined generalizations of the corresponding Cartesian-based counterparts, thus achieving a remarkable simplification of the new implementation. Particular attention is paid to the treatment of Fermi resonances with significant number of test cases analyzed fully, validating the new implementation. The results obtained in this work confirm that curvilinear coordinates strongly reduce the strength of inter-mode couplings compared to their Cartesian counterparts. This increases the reliability of low-order perturbative treatments for semi-rigid molecules and paves the way toward the reliable representation of more flexible molecules where small- and large-amplitude motions can be safely decoupled and treated at different levels of theory.
Indexed as
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.