The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
Abstract
Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.
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Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Prier, C. K., Rankic, D. A., & MacMillan, D. W. C. (2013) · Chemical Reviews · doi:10.1021/cr300503r · Cited by 9,590
Wang, J.-S., & Matyjaszewski, K. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00125a035 · Cited by 4,622
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
The Density Matrix Renormalization Group in Quantum Chemistry
Chan, G. K.-L., & Sharma, S. (2011) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103338 · Cited by 822
Cited by
Plata, R. E., & Singleton, D. A. (2015) · Journal of the American Chemical Society · doi:10.1021/ja5111392 · Cited by 445
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
Biology and medicine in the landscape of quantum advantages
Cordier, B. A., Sawaya, N. P. D., Guerreschi, G. G., & McWeeney, S. K. (2022) · Journal of The Royal Society Interface · doi:10.1098/rsif.2022.0541 · Cited by 87
Chatbot-assisted quantum chemistry for explicitly solvated molecules
(2025) · doi:10.1039/d4sc08677e · Cited by 11
Metadata
- Authors
- Cheng, G.-J., Zhang, X., Chung, L. W., Xu, L., & Wu, Y.-D.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-01-27
- Volume
- 137
- Issue
- 5
- Pages
- 1706-1725
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2319383662
- Cited by
- 341
- References
- 7
- FWCI
- 19.18
- Type
- journal article
- Language
- en
- Open access
- closed
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