ArticleJournal of computational chemistry2025
Quantification of Reaction Barriers Under Diffusion Controlled Conditions.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 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
2 citing papers in PubMed.
- Parametrizing reaction probabilities for proton transfers in protic ionic liquids.Frontiers in chemistry · 2026Article
- Quantification of Reaction Barriers Under Diffusion Controlled Conditions.Journal of computational chemistry · 2025Article
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.
Funding
Abstract
In quantum chemistry, diffusion-controlled reactions are typically characterized by a monotonous rise in the electronic energy, indicative of a barrierless process. In reality, this change in electronic energy is accompanied by an increase in entropy, thereby introducing a barrier in free energy. Standard quantum-chemical models fall short in capturing this phenomenon, but we have developed a cost-efficient method to address this challenge. By tracking changes in bonding based on quantum chemical descriptors, we can model the onset of entropy along the reaction path by defining a cutoff that indicates the halfway point in the entropy gain. Utilizing a sigmoid fit function to model the entropy change, we obtain a transition state on the free energy surface for diffusion-controlled reactions. Our methodology is robust and suitable for diverse complexes within both organic and inorganic chemistry.
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.