On September 22, the lecture of Series 2 was held online and delivered by Professor Shuhua Li, dean of the School of Chemistry and Chemical Engineering of Nanjing University, with the topic “Computational Chemistry Driving the Chemical Revolution”.

In the beginning, Prof. Li pointed out that the purpose of this lecture was to help students understand chemistry and to stimulate their enthusiasm and interest in learning chemistry.

In the first part, Prof. Li mainly introduced the development of chemistry. Based on the definition of chemistry, he elaborated on the structures and features of substances and synthetic means in chemistry. Then he pointed out the characteristics of modern chemistry: faster development speed, the joint research of macro and micro research, digitization, enhanced experiments, and increasing subdisciplines. The direction of modern chemistry, which is driven by theoretical and computational chemistry, can be summed up as broader, deeper, and sustainable development.

In the second part, Prof. Li briefly introduced the history of quantum chemistry. Just as the founders Pauling, Huckel, etc. have shown us a different chemical world, quantum chemistry aims to study molecules and chemical reactions, which has wide applications. After introducing the history, Prof. Li used water molecules as an example to describe the orbital energy level diagram.

In the third part, Prof. Li emphasized that quantum chemistry has reshaped this subject. The concept of chemistry is refined with the proposal of a series of new theories, such as hybrid orbital theory, valence shell electron pair repulsion, molecular orbital theory, and hyperconjugation. Moreover, quantum chemical computing has changed the paradigm of chemistry research: a variety of once-impossible things have been achieved, including photoelectron spectroscopy of methane and protein structure prediction.

In the fourth part, Prof. Li introduced the current situation of quantum chemistry. Booming as it seems, quantum chemistry still faces difficulties, so the efforts of young scientists are needed to revitalize this field.

Prof. Li concluded the lecture with the topic "Why and how to learn computational and theoretical chemistry", and encouraged students to think about related points. Students actively interacted with Prof. Li. Through this lecture, students learned cutting-edge knowledge in theoretical and computational chemistry and further understood the significance of interdisciplinary studies.