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

  • Mario Barbatti ORCID logo EMAIL logo
Published/Copyright: May 26, 2025
Pure and Applied Chemistry
From the journal Pure and Applied Chemistry Volume 97 Issue 9

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.

Keywords: computational chemistry; molecular design and discovery; multidisciplinary research; quantum chemical predictions; quantum science and technology; theoretical versus experimental chemistry
Corresponding author: Mario Barbatti, Aix Marseille University, CNRS, ICR, 13397 Marseille, France; and Institut Universitaire de France, 75231 Paris, France, e-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

Funding source: Fondation Aix-Marseille Universite

Award Identifier / Grant number: AMIDEX AMX-22-REAB-173

Award Identifier / Grant number: AMX-22-IN1-48

Funding source: H2020 European Research Council

Award Identifier / Grant number: grant agreement 832237

Acknowledgments

I’m thankful to W. T. Borden, G. A. Cisneros, J. M. Cuerva, D. Dave, T. P. Fay, R. C. Fortenberry, I. Funes-Ardoiz, M. H. Garner, A. Gorden, D. G. Green, M. Huix-Rotllant, J. H. Jensen, C. Laconsay, P.-O. Norrby, G. M. Pavan, R. Poranne, R. Ramakrishnan, R. Rana, T. Santaloci, G. C. Solomon, B. Space, T. Stuyver, M. Swart, J. M. Toldo, M. Torrent-Sucarrat, R. G. Uceda, A. H. Winter, and A. Zaccone, who gave feedback on the manuscript and pointed me out to many relevant works for this review.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: The author has accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The author states no conflict of interest.

  6. Research funding: This work received support from the French government under the France 2030 investment plan as part of the Initiative d’Excellence d’Aix-Marseille Université (A*MIDEX AMX-22-REAB-173 and AMX-22-IN1-48) and from the European Research Council (ERC) Advanced Grant SubNano (grant agreement 832237).

  7. Data availability: Not applicable.

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Received: 2025-03-07
Accepted: 2025-05-06
Published Online: 2025-05-26
Published in Print: 2025-09-25

© 2025 IUPAC & De Gruyter

Articles in the same Issue

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
https://doi.org/10.1515/pac-2025-0455
Keywords for this article
computational chemistry; molecular design and discovery; multidisciplinary research; quantum chemical predictions; quantum science and technology; theoretical versus experimental chemistry

Articles in the same Issue

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
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