ReviewPure and applied chemistry. Chimie pure et appliquee2025
When theory came first: a review of theoretical chemical predictions ahead of experiments.
Review in Pure and applied chemistry. Chimie pure et appliquee, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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.
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Who cites it
3 citing papers in PubMed.
- Artificial Intelligence-Driven Inverse Design of Singlet Fission Candidates in the Acene family.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- The Different Levels of Quantum: A Methodological-Philosophical Portrait of Computational Quantum Chemistry.ACS physical chemistry Au · 2026Review
- A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.Chemical science · 2025Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which computational chemistry successfully predicted molecular structures, reaction mechanisms, and material properties before experimental confirmation. By spanning fields such as bioinorganic chemistry, materials science, catalysis, and quantum transport, these case studies illustrate how quantum chemical methods have become essential for multidisciplinary molecular sciences. The impact of theoretical predictions across disciplines shows the indispensable role of computational chemistry in guiding experiments and driving scientific discovery.
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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.