We are pleased to announce that Prof. Dr. Shuhua Li has been appointed Section Editor-in-Chief of the “Computational and Theoretical Chemistry” Section in Molecules (ISSN: 1420-3049).

Prof. Dr. Li, born in July 1969 in Hunan Province, China, obtained his bachelor’s degree and master’s degree from the Department of Chemistry at Central South University of Technology in 1990 and 1993, respectively. He received his PhD from the School of Chemistry and Chemical Engineering at Nanjing University in 1996. Subsequently, he conducted postdoctoral research at the Department of Physics of Nanjing University (1996-1998) and the Department of Chemistry at Texas A&M University, USA (1998-2000). From 2000 to 2002, he served as an associate professor at the School of Chemistry and Chemical Engineering of Nanjing University. Since 2002, he has been a professor and a PhD supervisor at the same school. He is currently the Dean of the School of Chemistry.

His research interests include the development of linear scaling methods for large molecules and periodic systems, novel electronic structure methods for strongly correlated systems, and computation-driven reaction design. His achievements have been recognized with a number of awards and honors.

The following is a short Q&A with Prof. Dr. Shuhua Li, who shared his vision for the journal with us, as well as his views of the research area and open access publishing:

1. What about the journal appealed to you that made you want to take the role of Section Editor-in-Chief?
The Molecules journal has already made a significant academic impact in the scientific community. The journal focuses on the design and creation of molecules with specific functions, mechanism studies, and reaction discoveries, which are timeless themes in chemical research. Serving as Section Editor-in-Chief is both an honor and a challenge for me. I hope that, with the joint efforts of the Editorial Board, the journal’s influence will continue to grow.

2. What is your vision for the Molecules journal?
In the age of artificial intelligence, the close integration of experiments, data, and theoretical calculations is driving a paradigm shift in chemical research. The journal should place more emphasis on new research areas, such as new computational and simulation methods, intelligent design of molecules, automated synthesis, and analytical characterization.

3. As Section Editor-in-Chief, what kind of academic characteristics would you like the “Computational and Theoretical Chemistry” Section to develop in Molecules?
The “Computational and Theoretical Chemistry” Section should focus on original theoretical methods and efficient simulation algorithms for complex molecules, the broad application of AI in theoretical and computational chemistry, computational design and experimental validation of functional molecules or new reactions, and promote the interdisciplinary integration of theoretical calculations, artificial intelligence, and chemical experiments, thereby advancing the development of molecular science.

4. How do you view the future development prospects of computational and theoretical chemistry?
Theoretical and computational chemistry is playing an increasingly important role in the discovery of new molecules and reactions, with vast prospects for development. New computational tools, combined with large language models, will enable most chemists to easily use theoretical calculations or AI tools to predict molecular properties and chemical reactions. Computation- or data-driven experimental research will significantly enhance the rationality of chemical research and help the field address major scientific issues in areas such as catalysis, energy conversion, drug discovery, resource utilization, and environmental protection.

5. For young researchers, how can they establish a long-term and influential research direction in the field of computational and theoretical chemistry?
Young researchers need to continuously learn about new developments in related fields, focus on challenging problems in computational and theoretical chemistry, and make continuous efforts to develop unique and efficient methods or computational tools that will drive the advancement of the discipline.

6. What is your opinion on the open access publishing model?
The advantage of open access is that it allows knowledge to flow freely and quickly, significantly enhancing the accessibility and impact of research. The expectation for the future is to publish higher-level papers to improve the journal's impact.

Let us warmly welcome Prof. Dr. Li as the Section Editor-in-Chief of the “Computational and Theoretical Chemistry” Section. We look forward to his leadership in achieving more milestone accomplishments in the future for Molecules in this field.