Meet CTC: Carlo Alberto Gaggioli

March 27, 2020 -- Carlo Alberto Gaggioli is a postdoctoral researcher in the Gagliardi group. A Perugia, Italy native, Carlo joined the group in 2017 after completing his Ph.D. at the University of Perugia, Italy, where he focused on the use of theoretical methods to study gold-catalyzed and spin-forbidden reactions. While finishing his Ph.D., Carlo worked at the Katholieke Universiteit Leuven in Belgium. There, he worked on a project with gold catalysis involving spin-forbidden reactions, specifically chemical reactions where the spin changes during the reactions. This type of reaction requires specific computational treatment.

Carlo’s current projects focus on developing metal organic frameworks (MOFs) for applications in catalysis and conductive materials. MOFs are crystalline porous materials that can achieve nearly single-site heterogeneous catalysts, which allows an in-depth understanding of the chemical phenomena. Some of the available MOFs are conductive materials that have applications in new generation materials for batteries and electrocatalysis. He is also studying theoretical magnetic systems that can potentially be used in high-density storage devices and quantum bits, also known as qbits, for quantum computing.

For his research, Carlo uses several different computational methods, including density functional theory (DFT) and multireference (MR) methods. The latter is a method that is not routinely used, but yields higher accuracy and is needed for several challenging systems. The Gagliardi group is at the forefront of the development and applications of MR methods, and Carlo particularly enjoys the possibility of using different techniques. He is also using machine learning (ML) in quantum chemistry. ML is a powerful technique that has gained popularity in the past few years because it is powerful in finding patterns among data, which allows for fast predictions on the properties of interest. Therefore, it is promising for the screening of a huge number of molecules and/or materials and for discovering and identifying promising molecules.

In his free time, Carlo enjoys trying new food and drinks, watching movies, swimming, biking, and playing bass guitar. 

Why did you choose the University of Minnesota, and what led you to join your current research group? 

I chose the University of Minnesota for its top-level theoretical and computational chemistry research, particularly within the Chemical Theory Center. There are so many opportunities, both in development of new theoretical methods and in applications, that make CTC so attractive for whoever is passionate about theory in chemistry.

What is your favorite part about living in the Twin Cities?

I particularly enjoy the amount of restaurants and bars present in the Twin Cities. I also like the possibility of living within walking distance of the University of Minnesota (UMN), and the public transport is very good. Biking in the summer is so nice and there are bike paths everywhere. I especially like the ones that go right from the UMN area directly to some lakes. They are so beautiful!

How did you become interested in studying chemistry, and what gets you the most excited about your field?

I have always been interested and passionate about sciences. I started to explore chemistry in high school and then decided to continue this path at the university. I am particularly excited about collaborations with experimentalists to tackle outstanding problems in chemistry. The continuous feedback between theory and experiment is an essential part of chemistry research, and it allows us to achieve a fundamental understanding of the problem under analysis. It is particularly exciting to be able to help our colleagues achieve a deeper understanding of the chemical processes they are studying.

What are you passionate about?

I am truly passionate about fully understanding the chemical processes in an experiment. I think it is fascinating that we can use the theory of quantum mechanics to achieve a deep understanding at an atomistic level. This is probably the main reason why I decided to be a computational chemist.

Is there a specific project that you saw great collaboration between experimentalists and theorists?

In one project, we were theoretically studying the mechanism of a catalytic reaction that our experimental collaborators performed, and our results were matching well with experimental results. After understanding the mechanism, we are now able to theoretically investigate some modification of the material for enhancing the speed of the reaction. In the future, we will propose our best candidate(s) to our experimental collaborators for the synthesis and catalytic tests. It is really exciting to work on this theory and experiment loop! It is really exciting when we can understand and explain a phenomena with high accuracy. 

What are you most proud of about your academic career so far, and what’s one thing you’d like to achieve in the future?

What I am most proud about my career so far is that I’ve helped new graduate students in the group with projects, passing on some of the knowledge and expertise that I acquired during my Ph.D. and former postdoctoral researcher position. A future goal that I have is to become a professor, doing both research and teaching.

What drives you to be a better scientist?

I work in the field of sustainable energy research and I think the urgent needs that we are facing regarding renewable and sustainable energies are driving the passion for my research. I also think that teaching allows a scientist to be better. Teachers convey the concepts in the clearest way to their students, while also sharing their passion.

What advice do you have for aspiring scientists?

Doing science can be really gratifying, but it is not an easy task. I would advise aspiring scientists to always keep their enthusiasm, passion, and curiosity high. This will drive your “scientific appetite,” and will allow you to feel more satisfied, even when problems get hard and things don’t work out as expected. You will find a way to make it, don’t give up!