Péter G. Szalay, Professor of Theoretical Chemistry at Eötvös Loránd University, Budapest, Hungary, has been the President of the Hungarian Chemical Society (Magyar Kemikusok Egysulete; MKE) since May. Here, he speaks with Vera Koester, ChemistryViews, about the MKE, what has inspired him throughout his career, and his vision to connect chemists in Hungary.

 

If you had to describe the Hungarian Chemical Society in three sentences, what would you say?

It is an organization that has been in existence for over 100 years. It connects chemists from academia to industry throughout Hungary. With a rich tradition and significant contributions, we are looking forward to continuing this and further strengthening our society.

 

What motivates you to work for the society?

My main motivation comes from the belief in how important it is to foster a sense of community. There is, of course, a strong scientific community dedicated to one’s special field of research. However, I also believe that it is important to build broader connections with people who share a common interest in chemistry and to engage in enriching discussions. This has a really great tradition in Hungary.

I remember when I was a young scientist, a time when there were few opportunities to get in touch with colleagues outside Hungary. Back then, our internal scientific discussions were invaluable. Today, things have changed and we have international collaborations. However, it is important to recognize that it is not just about the scientific aspect, but also about the social dimension. Preserving this social element is something we should continue to prioritize.

Another thing is that we are seeing in Hungary, and this probably is true for other countries as well, that the profession of chemistry is in big trouble. We have fewer and fewer chemistry students at the universities. The industry already fears that they will not have enough people. So we have to somehow reestablish the weight of natural sciences and especially chemistry also in society and among the younger generation, so that we have more students and in the end more professionals in chemistry.

 

What are the main geographic centers of industry and research in Hungary? Budapest?

Budapest is definitely the center. Two universities are teaching high-level chemistry here, that is the university where I am working, ELTE Eötvös Loránd University, and the Budapest University of Technology. The latter is more for chemical engineers. In addition, there is a research institute belonging to the Hungarian state that is also very strong scientifically. Three of the main pharmaceutical companies are also located in Budapest.

So definitely Budapest is the center, but we have important chemistry teaching also in other places. i.e., University of Szeged, University of Debrecen, and University of Pannonia in Veszprém. Some of the large chemical companies are located in the eastern part of Hungary.

 

You just said that attracting young people to chemistry is a special topic of interest to you. So how do you approach young people or promote young talent?

Universities, industry, and the Academy of Sciences made lots of effort in the last years to reach young people. My plan is that as a chemical society, having members from universities, industry, and such associated with the Academy of Sciences, we join our efforts in addressing the public, and, hopefully, this way we can be more successful.

Public outreach is very important. We would like to become the voice of chemistry in society. I would like to be in a position where when there is a question about chemistry from the public or the media, the first body that is asked, besides the Academy of Sciences, is the Hungarian Chemical Society. We have to establish these relations with the media, and with the government.

 

Do you have a young chemist group within your society?

Yes. Fortunately, they are among the most active groups within our society. I hope that they will help us with new technologies and how to reach young people, among other topics. It’s important for young people to have examples of young chemists. It’s different from when I explain to them how I became a chemist 40 years ago. Presumably, an insight into the careers and everyday lives of the younger generations is more attractive for even younger people. I see with my kids that they believe more in what their generation says because they share the same challenges and experiences.

 

What are your plans for the international networking of the society?

We are active in the European Chemical Society (EuChemS) and also the European Federation of Chemical Engineering (EFCE) and other organizations such as Chemistry Europe.

We would like to increase our participation in these societies. For example, in some of the divisions of EuChemS, we are very active, but this should be the case in all the divisions. EFCE works a bit differently, I have to learn how it works and how we can have more representation in the working parties. We currently don’t have representation in all of those that cover fields in which we are active in Hungary.

Other aspects are the visibility of Hungarian chemistry through participation in conferences and publishing activities, for example, within Chemistry Europe.

In Hungary, we have an interesting situation. The Hungarian Academy of Sciences, essentially an honor society, has a body of active members organized into something like working groups. So, it represents an alternative organization to the Hungarian Chemical Society for some activities. Hungary is small, so I have already spoken with the head of the Chemistry Section of the Academy of Sciences, and we see that we can combine our efforts by organizing scientific and social programs for chemists together, eliminating parallel activities to make participation more attractive for everyone.

 

Can you tell us a bit about how your career has developed?

I studied here at Eötvös Loránd University and got my M.Sc. degree here. Then I had the chance to go to Austria and got my Ph.D. from the University of Vienna in 1989. I came back to Eötvös University and took up the position of an Assistant Professor, but then spent two years as a postdoc at the University of Florida in Gainesville, USA. Since then I have been at Eötvös University and a Professor since 2002.

In addition, I spent one and a half years in Germany at the University of Mainz and I also was a visiting researcher for one year at the University of Texas at Austin in the USA, and also at the University of Reims in France.

My field is quantum chemistry. So I’m not a “real” chemist, but, of course, contributing to chemistry. I’m involved mostly in method  development and the application of high-level quantum chemical methods to electronic structures in particular electronically excited states.

 

You just said you’re not a real chemist. Do you consider yourself a physicist or a chemist?

I consider myself a chemist who uses methods of physics to describe the properties of molecules. Although the method development we are doing includes mathematics, physics, and even informatics, the research questions we address contribute to the field of chemistry.

 

Your research is very interdisciplinary.

Yes, it is. But I think nowadays all the disciplines in science are very close to each other. We do not need to distinguish ourselves as chemists, biologists, or physicists.

 

So, do you think it still makes sense that we have, for example, an organic division and a physical chemistry division in our societies? Or should we mix more with scientists from other fields?

Within an organization, some structure is necessary. When talking about the Hungarian Chemical Society, which has about 2,000 members, it is impractical to throw all these individuals into a single unit.

However, the structure should be flexible so that new sections can be created as needed and that facilitate communication with each other as well as collaboration on joint projects. The sections in our society often undertake projects that require the participation of more than one section.

 

Do you have conferences within your society where all disciplines meet or ones where individual sections meet?

During the summer, we held the national meeting of the Hungarian Chemical Society, where chemists from all fields gathered to gain insights into each other’s work. These meetings are important.

I don’t know if my colleagues agree with me, but I think that nationally these are more important than specialized meetings. Specialized meetings are more important internationally. We have some sections in the Hungarian Chemical Society that have their own meetings, and these meetings are also very valuable. But as a chemical society, we don’t force the sections to have their own conferences if they feel that it has no added value compared to international conferences.

 

Do you remember when you joined the society?

I was a student already engaged in research. At that time, I had no chance to attend conferences abroad. Therefore, seminars organized by the Chemical Society were very important to me. They allowed me to explore research not only within my department but also in other areas while receiving essential feedback.

 

How did the fall of communism affect your career?

I got my M.Sc. degree in ’86 when there were already some changes in Hungary, but we had no hope and no idea that those big changes would come. So for me, it was a tremendous opportunity to go to Vienna as a graduate student. I have to admit I had no plans for what to do after I got my Ph.D. However, I had to have a position at the university otherwise, I couldn’t get a passport to go to Vienna. So I was connected to the university formally these three years. When I got my Ph.D. that was the year when we saw the changes. So actually, I was first not considering other options than just to go back home and be part of the changes.

 

Was the language a problem for you in Vienna?

Das war kein Problem. Wir haben Russisch in der Schule gelernt, aber meine Eltern haben mich zu einer Lehrerin geschickt, wo ich Deutsch gelernt habe. Ich habe meine Doktorarbeit in Deutsch geschrieben. [That was not a problem. We studied Russian at school, but my parents sent me to a teacher who taught me German. I wrote my Ph.D. thesis in German.]

I am very thankful to my parents because of this. Otherwise, it would have been impossible.

 

Today, everyone is speaking about AI. Is that affecting your scientific research? Or is that too early to say?

This is a big challenge that we are facing. We have to learn how to use these tools. Be sure that it is not misused. Be sure that our students will learn how to use them, and this is the first time, I think, in history when the students and professors will learn something together. Sometimes, the knowledge gap between students and professors was very small. But the professors were always at least a little bit ahead. But right now, I think that’s not at all the situation. Probably many students have the advantage that these technologies fit better with their thinking and experience in life. So I assume we have to closely work together here. This is a big challenge.

 

This is an important aspect. For example, when the computer was introduced, it was very difficult to get access to computers in the beginning. Hardly any students had the possibility but probably more of the professors.

That is exactly what I mean. Now, this technology is actually more accessible to young people.

Unlike in the past, we must now not only incorporate changes and new things into existing structures, our scientific frameworks but also immediately adjust our thought processes. This applies to our universities, industry, and the methods we use to assess the progress of research and the knowledge of our students. This requires the development of an entirely new structural approach.

 

What motivates you in your research?

I have research questions that motivate me. I started with a research question more than ten years ago when I was a visiting professor in Gainesville, Florida. I wanted to move away from method development, but it turned out that to answer that research question, we have to further develop the methodology we use. We are still working on it, and it motivates me, that the accurate calculations we can do for smaller molecules, we can also do for larger molecules. Maintaining the accuracy and reliability of the methods, that’s what drives me. We probably need to incorporate some of the new artificial intelligence technologies into this research …

 

And what motivates you in your position as the President of the Hungarian Chemical Society?

As for the chemical society, my main motivation is to keep up and grow the spirit of being a chemist in Hungary and to inspire people to become chemists in Hungary. We have to make sure that young people come and get involved with chemistry. That is very important. Most kids do not know that there is chemistry all around us. I mean, if we do not have enough chemists, this development will stop.

 

What are you doing in your spare time?

I enjoy active vacations and free time. I like to cycle; first with our children and now with my wife and friends. In addition, whenever my schedule allows, I keep myself fit by running and swimming.

My wife and I share an intriguing hobby: We like to explore castles; not just those that can be visited but also those in bad shape. We look for holes in fences and take pictures of these beautiful buildings. We have visited over 100 castles in Hungary, each one a testimony of remarkable engineering and a reflection of different architectural styles.

We have been to France in the spring and visited castles in the Loire Valley. These architectural marvels, dating back to the 14th century, differ significantly from most Hungarian castles, which predominantly originated in the 18th century after the expulsion of the Turks. We also like castles from the beginning of the 20th century because Bauhaus and Art Nouveau are our favorites, an infection from Vienna.

Very inspiring. Thank you very much for the interview.

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Péter G. Szalay studied chemistry at Eötvös University, Budapest, Hungary, and received his Ph.D. from the University of Vienna, Austria, in 1989. He was a Postdoctoral Research Associate at the University of Florida, Gainesville, FL, USA, from 1991 to 1993, a Research Associate at Johannes Gutenberg University Mainz, Germany from 1996 to 1997, an Associate Research Fellow at the University of Texas at Austin, USA, from 2003 to 2004, and a Visiting Professor at the University of Florida from 2010 to 2011.

Since 2003, he has been Professor of Theoretical Chemistry and the Head of the Department at Eötvös Loránd University, Budapest, Hungary.

Péter G. Szalay has been an elected member of the Academia Europaea since 2022 and, since 2019, also of the International Academy of Quantum Molecular Sciences and the European Academy of Sciences and Arts.

His research focuses on quantum chemistry, spectroscopy, and molecular structure.

 

Selected Awards

• Hungarian Order of Merit Middle Cross, 2022
• Széchenyi Prize of the Hungarian State (together with Géza Fogarasi and Attila Császár), 2017
• Polányi Prize of the Hungarian Academy of Sciences, 2015

 

Selected Publications

1. P. G. Szalay, R. J.  Bartlett, Multireference Averaged Quadratic Coupled-Cluster Method – A Size-Extensive Modification of Multireference CI, Chem. Phys. Lett. 1993, 214, 481–488. https://doi.org/10.1016/0009-2614(93)85670-J
2. P. G. Szalay, Analytic Energy Derivatives for Coupled-Cluster Methods Describing Excited-States – General Formulas and Comparison of Computational Costs, Int. J. Quantum Chem. 1995, 55, 151. https://doi.org/10.1002/qua.560550210
3. P. G. Szalay, J. Gauss, J. F. Stanton, Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS, Theor. Chem. Acc. 1998, 100, 5–11. https://doi.org/10.1007/s002140050360
4. P. G. Szalay, J. Gauss, Spin-restricted open-shell coupled-cluster theory for excited states, J. Chem. Phys. 2000, 112, 4027–4036. https://doi.org/10.1063/1.480952
5. A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vazquéz, J. F. Stanton, HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry, J. Chem. Phys. 2004, 121, 11599–11613. https://doi.org/10.1063/1.1811608
6. P. G. Szalay, T. Watson, A. D. Perera, V. F. Lotrich, R. J. Bartlett, Benchmark studies on the building blocks of DNA: I. Superiority of Coupled Cluster methods in describing the excited states of nucleobases in the Franck-Condon region, J. Phys. Chem. A 2012, 116(25), 6702–6710. https://doi.org/10.1021/jp300977a
7. P. G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, R. Shepard, Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications, Chem. Rev. 2012, 112, 108–181. https://doi.org/10.1021/cr200137a
8. B. Kozma, A. Tajti, B. Demoulin, R. Izsák, M. Nooijen, P. G. Szalay, A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods, J. Chem. Theor. Comput. 2020, 16 (7), 4213–4225. https://doi.org/10.1021/acs.jctc.0c00154
9. Devin A. Matthews, Lan Cheng, Michael E. Harding, Filippo Lipparini, Stella Stopkowicz, Thomas-C. Jagau, Péter G. Szalay, Jürgen Gauss, John F. Stanton, Coupled-cluster techniques for computational chemistry: The CFOUR program package, J. Chem. Phys. 2020, 152, 214108. https://doi.org/10.1063/5.0004837
10. A. Tajti, B. Kozma, P. G. Szalay, Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods, J. Chem. Theor. Comput. 2021, 17, 439–449. https://doi.org/10.1021/acs.jctc.0c01146
11. B. Barcza, Á. B. Szirmai, K. J. Szántó, A. Tajti, P. G. Szalay, Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles, J. Comput. Chem. 2022, 43, 1079–1093. https://doi.org/10.1002/jcc.26866
12. B. Barcza, A. B. Szirmai, A. Tajti, J. F. Stanton, P. G. Szalay, Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces, J. Chem. Theory Comput. 2023, 19, 3580–3600. https://doi.org/10.1021/acs.jctc.3c00104

 

 

Also of Interest

Collection: Interviews with Chemistry Europe Presidents

In this series of interviews, presidents of the national societies of Chemistry Europe talk about their society, personal motivation, and plans for the future