Reviews & Persepectives

Cheong, P. H.-Y.; Legault, C. Y.; Um, J. M.; Çelebi-Ölçüm, N.; Houk, K. N., Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities. Chemical Reviews 2011, 111 (8), 5042-5137.

Peng, Q.; Duarte, F.; Paton, R. S., Computing organic stereoselectivity – from concepts to quantitative calculations and predictions. Chemical Society Reviews 2016, 45 (22), 6093-6107.

Cheng, G.-J.; Zhang, X.; Chung, L. W.; Xu, L.; Wu, Y.-D., Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions. Journal of the American Chemical Society 2015, 137 (5), 1706-1725.

Sperger, T.; Sanhueza, I. A.; Kalvet, I.; Schoenebeck, F., Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights. Chemical Reviews 2015, 115 (17), 9532-9586.

Jindal, G.; Kisan, H. K.; Sunoj, R. B., Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods. ACS Catalysis 2015, 5 (2), 480-503.

Ahn, S.; Hong, M.; Sundararajan, M.; Ess, D. H.; Baik, M.-H., Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling. Chemical Reviews 2019, 119 (11), 6509-6560.

Vogiatzis, K. D.; Polynski, M. V.; Kirkland, J. K.; Townsend, J.; Hashemi, A.; Liu, C.; Pidko, E. A., Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities. Chemical Reviews 2019, 119 (4), 2453-2523.

Wheeler, S. E.; Seguin, T. J.; Guan, Y.; Doney, A. C., Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design. Accounts of Chemical Research 2016, 49 (5), 1061-1069.

Engkvist, O.; Norrby, P.-O.; Selmi, N.; Lam, Y.-h.; Peng, Z.; Sherer, E. C.; Amberg, W.; Erhard, T.; Smyth, L. A., Computational prediction of chemical reactions: current status and outlook. Drug Discovery Today 2018, 23 (6), 1203-1218.

Reid, J. P.; Sigman, M. S., Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts. Nature Reviews Chemistry 2018, 2 (10), 290-305.

Lonsdale, R.; Harvey, J. N.; Mulholland, A. J., A practical guide to modelling enzyme-catalysed reactions. Chemical Society Reviews 2012, 41 (8), 3025-3038.

Usharani, D.; Lai, W.; Li, C.; Chen, H.; Danovich, D.; Shaik, S., A tutorial for understanding chemical reactivity through the valence bond approach. Chemical Society Reviews 2014, 43 (14), 4968-4988.

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