How to Use Quantum Chemistry in Actual Chemical Research? Some Points for Thought and Discussion

 

 

How to Use Quantum Chemistry in Actual Chemical Research? Some Points for Thought and Discussion

 

Date: 26^th August, 2026 (Wednesday)

Time: 4:30 pm - 5:30 pm (HKT)

 

Venue: Lecture Theatre P3, Chong Yuet Ming Physics Building

 

Prof. Dr. Frank Neese

 

Department of Molecular Theory and Spectroscopy

Max-Planck Institut für Kohlenforschung

As the use of quantum chemical calculations alongside experimental investigations becomes more and more widespread in chemistry, it is also timely to take a step back and ask the question of “how” exactly, can and should one best use calculations in order to be maximally beneficial to chemical research.[1,2] Our program packages have become very powerful, easy to use and are widely available.[3] Yet, using theoretical tools responsibly and creatively rather than falling victim to pure „numerology“ is an important issue.[1,2,4] This is a talk mostly directed to young researchers and the intention is to be thought provoking rather than truth telling.

 

[1] Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. F. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. J. Am. Chem. Soc. 2019, 141 (7), 2814-2824. DOI: 10.1021/jacs.8b13313.

[2] Neese, F. High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. Angewandte Chemie-Int. Ed. 2017, 56 (37), 11003-11010. DOI: 10.1002/anie.201701163.

[3] Neese, F. A perspective on the future of quantum chemical software: the example of the ORCA program package. Faraday Discussions 2024, 254 (0), 295-314.

[4] Neese, F. Quantum Chemistry and large systems - a personal perspective. Pure Appl. Chem. 2025; 97(11), 1547–1562