Adrian Roitberg
Frank Harris Professor of Theoretical and Computational Chemistry
Research Focus
We work on molecular modeling of complex systems, such as biological molecules and materials. In particular, we are interested in developing methods for accurate and efficient simulations.
Education and Training
1989–1992 PhD Physical Chemistry. University of Illinois at Chicago
1987: BS (Licenciado) Chemistry. University of Buenos Aires, Argentina
Selected Awards
Pioneering Research HiPerGator Award, University of Florida(2024)
Fellow, Royal Society of Chemistry, UK (2023)
Honorary Doctorate, University of Buenos Aires (2022)
Doctoral Dissertation Advisor/Mentoring Award, University of Florida (2020)
Ulam Scholar. Center for Non-linear Sciences, Los Alamos National Laboratory, New Mexico (2016)
Selected Activities
Advisory Board. Journal “Chemical Science”, Royal Society of Chemistry, UK. 2023–
Chair, Gordon Conference in Computational Chemistry, Barcelona, Spain. 2022
Selected Publications
Christian Devereux, Justin S. Smith, Kate K. Davis, Kipton Barros, Roman Zubatyuk, Olexandr Isayev and Adrian E. Roitberg. “Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens” J. Theoret. Chem. Comp. 2020, 16, 4198–4202. doi: 10.1021/acs.jctc.0c00121
Justin Smith , Benjamin Nebgen , Roman Zubatyuk , Nicholas Lubbers , Christian Devereux , Kipton Barros , Sergei Tretiak , Olexandr Isayev, Adrian Roitberg. “Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning”. Nature Commun. 2019, 10, 2903.