ArticleChemphyschem : a European journal of chemical physics and physical chemistry2024
Harmonic Scale Factors of Fundamental Transitions for Dispersion-corrected Quantum Chemical Methods.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- From Berzelius to Hyperspace: Previously Unrecognized Network of Reactivity in Textbook Brominations.Angewandte Chemie (International ed. in English) · 2026Article
- Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries.Journal of chemical theory and computation · 2026Article
- Comparative Experimental Raman, DFT, and Chemometric Characterization of Selected Phenolic Acids: Structural and Environmental Contributions to the Vibrational Response.Molecules (Basel, Switzerland) · 2026Article
- Stacked Sandwich-type Beauvericin Complex Revealed by Cryogenic Ion Mobility and Infrared Spectroscopy: Insight into Selective Transport Mechanism of CaThe journal of physical chemistry letters · 2026Article
- Coupled Cluster Free Energies for Atmospheric Molecular Clusters: Benchmark and Matching Experimental Free Energies.ACS omega · 2026Article
- Cluster-based DFT modeling of Raman vibrations in tetrahedral GeSScientific reports · 2026Article
- Integrated Experimental and Computational Insights into the Systematic Synthesis of Cyclodextrin-based MOF.ACS omega · 2026Article
- Article
- Insights into electric- and thermal-induced decomposition and gas evolution of silicone rubber through experiments and molecular simulations.RSC advances · 2025Article
- Influences of Basis Set and Electronic Exchange-Correlation on Low-Frequency Vibrations and Stability of Paracetamol Polymorphs.Journal of chemical theory and computation · 2025Article
- Synthesis of New Phenothiazine/3-cyanoquinoline and Phenothiazine/3-aminothieno[2,3-b]pyridine(-quinoline) Heterodimers.International journal of molecular sciences · 2025Article
- Cyclo-PAngewandte Chemie (International ed. in English) · 2025Article
- Scaling of Rotational Constants.Molecules (Basel, Switzerland) · 2024Article
- Harmonic Scale Factors of Fundamental Transitions for Dispersion-corrected Quantum Chemical Methods.Chemphyschem : a European journal of chemical physics and physical chemistry · 2024Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This work provides a procedure and database for obtaining the vibrational frequency scale factors that align quantum chemically computed harmonic frequencies with experimental vibrational spectroscopic data. The database comprises 441 molecules of various sizes, from diatomics to the buckminsterfullerene C
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Registered trials
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