ACS Publications is pleased to introduce Professor Laura Gagliardi as the new Editor-in-Chief of the Journal of Chemical Theory and Computation (JCTC). Professor Gagliardi is the Richard and Kathy Leventhal Professor in the Department of Chemistry, the Pritzker School of Molecular Engineering, and the James Franck Institute at the University of Chicago. Professor Gagliardi is […]

ACS Publications is pleased to introduce Professor Laura Gagliardi as the new Editor-in-Chief of the Journal of Chemical Theory and Computation (JCTC). Professor Gagliardi is the Richard and Kathy Leventhal Professor in the Department of Chemistry, the Pritzker School of Molecular Engineering, and the James Franck Institute at the University of Chicago.

Professor Gagliardi is a theoretical and computational chemist known for her contributions to the development of electronic structure methods and their use for understanding complex chemical systems. She is an elected member of the National Academy of Sciences and of the American Academy of Arts and Sciences and is the recipient of numerous awards, including the Peter Debye Award in Physical Chemistry of the American Chemical Society. Professor Gagliardi served as an Associate Editor for JCTC from 2016 to 2020.

“The Journal of Chemical Theory and Computation has an opportunity to play a role in forming and promoting the next generation of theorists and computational chemical scientists, and as Editor-in-Chief, I will make such community-building a priority,” says Professor Gagliardi. “I plan to lead JCTC to a future that expands both the diversity of our authors and the scope of the journal’s focus, building upon the success of the journal to date in creating a world-class home for outstanding researchers.”

I had the pleasure of connecting with Professor Gagliardi in this recent interview. Learn more about her background in theoretical and computational chemistry, her vision for the journal, and more below.

What does it mean to you to be the Editor-in-Chief of the Journal of Chemical Theory and Computation?

It is an honor and a responsibility at the same time. The Journal of Chemical Theory and Computation (JCTC) is the leading journal in the field; it publishes state-of-the-art papers in theory and computation, ranging from electronic structure theory to dynamics and classical simulation. I hope that I can make a difference in shaping the field by identifying new directions for JCTC to expand to keep up with emerging developments, and also helping the next generation of theorists to advance their science. I moreover think it is important to address the issue of diversity in all possible respects, especially in terms of geographic diversity and use of the journal to both reach out to and amplify the voices of the entire theory and computation community, always with the goal of promoting the excellence of the science.

What are you currently working on?

I am primarily an electronic structure theorist by education and practice. Nowadays, my group works to develop electronic structures methods, often combining them with dynamical simulations to address societal needs related to clean energy. We study catalysis for decarbonization, photochemical processes, gas separations, and quantum systems in general, including quantum information.

What excites you about your current research?

We are working on several exciting projects right now. We are developing quantum embedding fragmentation methods for strongly correlated extended systems and we are making these theories and codes “quantum ready”, which is to say ready to be implemented on quantum computers. Such methods will allow us and the community to study large systems, e.g., excited states of vacancies and defects in materials, and magnetic communication in multimetallic systems. We are also using machine learning and artificial intelligence to more rapidly advance these methodologies. On the application side, we are investigating porous frameworks, like metal-organic frameworks and covalent organic frameworks for their applications in catalysis and separations. A common feature of these projects is that we are trying to combine the most fundamental theories with very applied chemistry and materials science in a synergistic way.

What element has been most central to your scientific career, and why?

I did a Ph.D. in theoretical chemistry because I was interested in understanding chemical systems at the most fundamental level, and I worked on accurate configuration interaction methods that are usually applicable only to very small systems. Then, over time, I became interested in chemical systems with increasing complexity, but I’ve wanted always to explore them with advanced rigorous methods, like those developed in my Ph.D. This desire to continue achieving the highest levels of accuracy has pushed me out of my comfort zone so that along the way we’ve had to develop novel methodologies that would allow us to study systems like metal-organic frameworks, catalysis, magnetic materials, etc. Another key to my personal development has been my collaborations with experimentalists. Theorists can end up developing super-sophisticated methods that suffer from never being deployed on other than toy systems. By contrast, when one collaborates with experimentalists, one faces real and complex problems and one must make one’s methodologies more practical and useful.

I think what has also helped me is that I delight in novelty and am unashamed of ignorance. I enjoy starting new projects where I know very little at the beginning. I try to be humble and willing to learn from scratch and I cultivate patience. While this can certainly be frustrating early on, the ultimate satiation of curiosity is incredibly rewarding.

What initially attracted you to chemistry?

I started being excited by chemistry in high school. I studied Latin, Greek, Math, and Physics. I loved them all. Chemistry combined the fascinating aspects of all of these disciplines. It had the rigor of Latin, the philosophical subtlety of Greek and Physics, the logic of math. And at the same time, it explains how the real world works. If one thinks about the major challenge of our planet, namely global climate change, it is clear that chemistry will play a fundamental role in mitigation strategies. Similarly, one can reflect on the acute challenge that began in 2020, namely COVID-19, and see that also in this case chemistry has played a key role in confronting the pandemic.

Where do you think your field will be in 10 years’ time?

What I think is fascinating is that in chemistry one can “make things” (like new molecules, new reactions, new materials, etc.) and “understand things” by analytical means. The two aspects are not, by any means, mutually exclusive. I belong to the category of those who want to “understand things” and guide how to “make them” on a computer. I am a theoretical and computational chemist. I think the role of theoretical and computational chemistry has always been important because we have the opportunity to explain phenomena and to make predictions that drive more impactful experiments when a self-sustained loop can be created. As access to “big data” and artificial intelligence proves ever more important to chemistry, I think the future of theoretical and computational chemistry will also critically involve data science and quantum information. These will permit theoretical/computational chemistry to progress at an accelerated pace to help solve societal challenges.

What do you wish people outside your field knew about the work you’re doing?

I tried to explain to my nephew once, when he was four or five years old, that water is made of a lot of invisible molecules and water is what we see with our eyes because of the properties of these little molecules and the way they interact. More recently, I told to my 80-year old parents that I study some “sponges”, metal-organic frameworks, that can adsorb water vapor and that this can deliver drinkable water under otherwise arid conditions. So, in general, I would like people to understand that we study phenomena at a very fundamental and microscopic level to explain the behavior of the commonly perceived reality around us.

It can be difficult for the general public to appreciate chemistry, and especially theoretical chemistry and computation, because it is a technical field, and moreover, some associate chemistry only with dangerous concepts like pollution, explosions, etc. I find it disappointing that most of the time when I say that I am a chemist, people tell me how difficult they found chemistry in their studies. I wish we did a better job at conveying the excitement and importance of the field to younger generations and fascinating them with chemistry and STEM in general at an earlier age. I appreciate enormously the efforts of educators in general and ACS in particular with respect to efforts to involve younger generations in STEM.

What advice would you give to young scientists today?

While perhaps somewhat trite, most scientists, given all the up-front commitment involved, can certainly be said to be following their passion. If one is able to find one’s real passion in one’s work, one will typically be successful and have the energy to make progress every day towards making a difference. As scientists, chemists, educators, we face the incredible challenge of saving our planet and leaving it in a better condition than we found it and we can contribute towards this mission in a meaningful way. We also have the responsibility to make science more inclusive because this will drive better outcomes and be better for our society. At the same time, I tell my students and postdocs that to make a difference, we need to strive for excellence and personal improvement in all that we do. We want to find the right answers for the right reasons. We have to be committed to integrity and follow ethical practices. We have to collaborate, support, and respect one another. That’s the scientific future I envision.

Learn More About the Journal of Chemical Theory and Computation.

Want the latest stories delivered to your inbox each month?