We are a theoretical chemistry group, that is, we use math, physics, and computers to solve chemical problems. Our lab has three main research directions: We develop and implement new methods to study the electronic structure of complex compounds and materials (the “quantum project”). We work on similarity-based approaches to explore chemical space, design new drugs, and dissect Molecular Dynamics simulations (the “Machine Learning branch”). We study how charge and spin transfer dictate chemical reactions and chemistry in solution (the “chemical project”).
Computational chemistry space at UF (thanks to the Perez’s Lab for the video!)
PROSPECTIVE STUDENTS
W
e are always interested in students with strong backgrounds in physical chemistry, math, or programming. You can contact Ramon directly, or look at the Department of Chemistry’s graduate admission requirements.
BREAKING NEWS
We are looking for new students to work on drug design, chemical space exploration, clustering, and analysis of MD simulations!
NEWS
- 01/2023 Lexin Chen joins the group and takes the lead on MD analysis and new clustering methods. Welcome, Lexin!
- 11/2022 Kenneth Lopez joins the group to work on chemical space exploration methods, ML, and drug design. Pura Vida!
- 11/2021 Rugwed Lokhande joins the group as our 3rd graduate student! Rugwed will be working on new wavefunctions to study strong correlation, along with novel perturbation theory frameworks. Good luck!
- 11/2021 Tim Dunn’s first first-author paper with the group is out! Great collaboration with Jose Luis Medina Franco , Chenglong Li, and Gustavo Seabra on new chemical diversity measures using extended similarity.
- 10/2021 How do specific ionic interactions stabilize or destabilize proteins in solution? We approached this problem from the point of view of the electronic properties of co-solutes in our last paper.
- 09/2021 Is the hard/soft acid/base principle valid even if we consider more realistic charge transfer models? We showed that this is indeed the case in our latest contribution.
- 06/2021 A new extension to our n-ary similarity indices was just published: the (t, n) indices allow comparing strings of categorical variables. Check the theory and application to DNA and protein sequences.
- 06/2021 Perspective on ML classification applications in drug safety is out.
- 05/2021 More on our collaboration with Jens Smiatek: how to optimize Lithium Ion Batteries?
- 04/2021 Our papers on extended comparative indices are out (mathematical and application details)
- 04/2021 New framework to study the equivalency between similarity indices.
- 04/2021 Taewon (David) Kim joins the group as a postdoc. David will be working on new ways to add dynamic correlation to flexible wavefunction methods and on novel embedding techniques.
- 03/2021 Pratiksha Gaikwad joins the group as a Ph.D. student (working on electronic structure methods)
- 02/2021 The first pre-prints on our work on new electronic structure methods are out (theory and implementation details)
- 01/2021 Tim Dunn joins the group as our first Ph.D. student (working on new similarity indices).
- 01/2021 Our paper on more realistic charge transfer models is out.
- 10/2020 Predicting Donor Numbers using simple perturbative models.
- 10/2020 Our paper on Machine Learning and solvation processes is out.
- 09/2020 Our first paper at UF was accepted in CPC, starting a great collaboration with Jens Smiatek.
- 02/2020 Ramon joins the Department of Chemistry at UF.
SOCIAL MEDIA