ArticleJournal of chemical theory and computation2025
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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.
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.
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Who cites it
1 citing paper in PubMed.
- Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE.Industrial & engineering chemistry research · 2025Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
While kinetic generators produce thermo-kinetic data for detailed gas-phase kinetic models, adapting these models for liquid-phase applications poses challenges due to the need for solvent-dependent thermodynamic properties. To bridge this gap, solvation energies are used to incorporate solvent effects into gas-phase thermo-kinetic data. However, such an adaptation depends on calculating liquid-phase data of unconventional solutes such as free radicals and transition states, which are not accessible with classical equations of states. To address this issue, this work proposes a flexible framework based on an equation of state that integrates all the latest advances of this model family and is called the
Identifiers
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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.