When theory came first: a review of theoretical chemical predictions ahead of experiments

2025/05/23 by Mario Barbatti · 1 voice · 3 citations
Chemistry · Engineering · Materials Science · #Biochemical engineering #Chemistry #Machine Learning in Materials Science #Molecular Junctions and Nanostructures #Surface Chemistry and Catalysis

paper · open access · doi:10.1515/pac-2025-0455

published in Pure and Applied Chemistry 97(9), 1115-1134 (International Union of Pure and Applied Chemistry)

openalex publication_date 2025/05/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

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.

Citations

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• Zur Quantentheorie der Molekeln
• Density functional theory is straying from the path toward the exact functional

Cited by

• How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution
• A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles. [europepmc]

Discussions

• Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem 🧪 doi.org/10.1515/pac-... [bsky, 56 points, 3 comments]

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