ArticleChemical science2021
Calculation of absolute molecular entropies and heat capacities made simple.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 53 papers.
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Who cites it
53 citing papers in PubMed.
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- Biosynthesis of the Fully Saturated CAngewandte Chemie (International ed. in English) · 2026Article
- Expanded Group Additivity Framework for Thermochemical Prediction of Fluorocarbons and PFAS from Large-Scale DFT Data.The journal of physical chemistry. A · 2026Article
- Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
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- Thermodynamics-Informed Machine Learning of Organic Electrode Material Solubility in Nonaqueous Electrolytes.The journal of physical chemistry. B · 2026Article
- Ensemble Analyzer: An Open-Source Python Framework for Automated Conformer Ensemble Refinement.Journal of chemical information and modeling · 2026Article
- Strong Implications From Small Deviations in Labeling Patterns: The Mechanism of Burkholderia gladioli Pacifigorgiadiene Synthase.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
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- Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols.The journal of physical chemistry. A · 2026Article
- Catalytic Enantioselective Synthesis of 1,1-Disubstituted Isochromans.Journal of the American Chemical Society · 2026Article
- Parametrizing reaction probabilities for proton transfers in protic ionic liquids.Frontiers in chemistry · 2026Article
- London Dispersion versus Intramolecular Hydrogen Bond in Bis-Pyridines: How Accurate Is DFT for Competing Noncovalent Interactions in the Condensed Phase?Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Quantification of Reaction Barriers Under Diffusion Controlled Conditions.Journal of computational chemistry · 2025Article
- Gas Phase Thermochemistry for Perfluoroalkyl Carboxylic Acids.The journal of physical chemistry. A · 2025Article
- Examining the Effect of an Anion-Binding Reagent on the Structure of Deprotonated Leucine Enkephalin Using Cryogenic-Ion Infrared Action Spectroscopy.The journal of physical chemistry. A · 2025Article
- Combination of density functional theory and calorimetry reveals the microscopic nature of spin state switching in 1D Fe(ii) spin crossover complexes.RSC advances · 2025Article
- Low-Temperature Dynamics at Nano- and Macroscales: Organic Crystal That Exhibits Low-Temperature Molecular Motion and the Thermosalient Effect.Chemistry of materials : a publication of the American Chemical Society · 2025Article
- Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We propose a fully-automated composite scheme for the accurate and numerically stable calculation of molecular entropies by efficiently combining density-functional theory (DFT), semi-empirical methods (SQM), and force-field (FF) approximations. The scheme is systematically expandable and can be integrated seamlessly with continuum-solvation models. Anharmonic effects are included through the modified rigid-rotor-harmonic-oscillator (msRRHO) approximation and the Gibbs-Shannon formula for extensive conformer ensembles (CEs), which are generated by a metadynamics search algorithm and are extrapolated to completeness. For the first time, variations of the ro-vibrational entropy over the CE are consistently accounted-for through a Boltzmann-population average. Extensive tests of the protocol with the two standard DFT approaches B97-3c and B3LYP-D3 reveal an unprecedented accuracy with mean deviations <1 cal mol
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Registered trials
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