Welcome to my computational chemistry homepage!

My name is Eleftherios Mainas and I go by Lefteris. I am a theoretical and computational chemist and I love solving hard scientific problems with my laptop 💻 .

I am interested in statistical mechanical theory, molecular simulations and quantum chemistry. I believe that the tools of computational chemistry can be a game changer in many important fields like drug discovery, fluorescence imaging and other important applications.

A few things I like…

Research

In 2018 I moved from Athens, Greece to Providence, Rhode Island in the United States to pursue my Ph.D. under the supervision of Richard Stratt. I used large-deviations theory and probability methods to calculate rare configurations of systems close to criticality, where the fluctuations are large. After completion of my Ph.D. in 2023, I relocated to North Carolina where I work as a postdoctoral researcher with Dr. Elisa Pieri. I apply thermodynamics, simulations and quantum chemistry to the study of fluorescent protein complexes. Go to the Publications section to read about my work and the CV section to learn more about me.

Writing code

Code in computational chemistry should be clean, simple and efficient. Coding is part of my every day life as I use it to write simulations, analyze them and make plots that simply convey the important messages. Follow my github page and my portfolio for more.

Teaching

I have worked many years as a teaching assistant to statistical mechanical, quantum mechanical and general chemistry courses. It is a truly enjoyale experience to break down a complicated scientific idea into simpler pieces where students, or in general the audience, can understand. I am a firm believer that being a good communicator is an integral part to good science. After all, my hero in science is Richard Feynman - “The Great Explainer”.

Reading papers and books

Reading scientific papers and books is essential to having a deep understanding of how things work in science. A Brown University professor I met a few years ago told me that as a theoretician you should always be studying and reading. I will try to post about the stuff I read under the blog section or the teaching section but it is not easy to post about everything because I read a lot.