院士大讲堂
报告题目：How to Combine High-Level Spectroscopy with Quantum Chemistry to Study Reaction Mechanisms
报告时间：2025-11-24 16:00
报告人： Frank Neese 院士
Max Planck Institute for Chemical Energy Conversion
报告地点：卢嘉锡楼202报告厅
转播地点：翔安校区能源材料大楼3号楼会议室5，漳州校区生化主楼307教室
报告摘要：
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 best use calculations in order to be maximally beneficial to chemical research. I will first illustrate my philosophy of approaching the study of chemical mechanisms and the role that spectroscopy and theory can play in it, before turning to recent examples in both, chemistry and biochemistry, that serve to illustrate the abstract concepts.
报告人简介：
Frank Neese received his PH.D (with P. Kroneck) at the University of Konstanz in 1997. Then, he performed Postdoctoral work at Stanford University (with E. I. Solomon) from 1997 to 1999. In 2001. He joined the Max Planck Institute (MPI) for Bioinorganic Chemistry as a group leader, In 2011, he became director of the MPI for Chemical Energy Conversion where he was leading an interdisciplinary group that combines spectroscopy and theory in development and application. In 2018, Neese was appointed Director of the Max Planck Institut für Kohlenforschung where he heads the department of Molecular Theory and Spectroscopy.
Neese has received numerous awards and honors in (bio-)inorganic and theoretical chemistry, including the Klung-Wilhelmy Weberbank award in 2008, the highest German prize for young chemists in physicists, the Gottfried Wilhelm Leibniz Award of the German Science foundation in 2010, the Schrödinger medal of the World Association of Theoretically Oriented Chemists in 2022 and the American Chemical Society award in Inorganic Chemistry in 2024. Neese is member of various national and international academies including the Northrhine Westfalia Academy of Science (from 2020), the German National Academy of Sciences (from 2013), the Academia Europaea (from 2018) and the International Academy of Quantum Molecular Science (from 2012).
Neese is the author of more than 700 scientific articles. His work focuses on the theory of magnetic spectroscopies (electron paramagnetic resonance, magnetic circular dichroism) and their experimental and theoretical application, local pair natural orbital correlation theories, multi-reference methods, electronic and geometric structure and reactivity of transition metal complexes and metalloenzymes. Frank Neese is the architect and lead author of the ORCA program, (presently the second most widely used quantum chemistry package worldwide with more than 95000 academic users) as well as co-founder of the company FAccTs (2017) that distributes ORCA commercially to industry.
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