Dmitrij Rappoport

Biography

Dmitrij Rappoport, Dr. rer. nat., is an Assistant Researcher in the Department of Chemistry at the University of California, Irvine. His research focuses on metric chemical spaces for reaction mechanism prediction and systematic optimization of molecular properties, as well as excited-state molecular properties and photochemical reaction mechanisms. Rappoport received his Doctorate in Chemistry from the University of Karlsruhe, Germany, where his dissertation on computation of Raman intensities with time-dependent density functional theory was awarded summa cum laude.

Rappoport has developed computational methods that bridge quantum chemistry and machine learning for applications in chemical reaction networks, molecular property prediction, and enzyme substrate identification. His work spans from fundamental quantum chemical methodology development, including property-optimized Gaussian basis sets, to applications in prebiotic chemistry and origins of life research. He has contributed to the development of the TURBOMOLE quantum chemistry software package and created the libkrylov library for large-scale matrix computations.

Prior to his current position, Rappoport held postdoctoral and research associate positions at Harvard University from 2009 to 2016, where he worked on heuristics-aided quantum chemistry methodology and reaction network analysis. He also worked in industry as a data scientist and engineer at Bloom Credit and Chartbeat, applying machine learning methods to credit analytics and media engagement data. Since 2024, he has served as a Member of Technical Staff at Dayhoff Labs, focusing on enzymatic reaction mechanisms and novel molecular feature representations.

Education

• Diplom in Chemistry in Chemistry, University of Karlsruhe, Germany, 2003
• Doctorate in Chemistry in Chemistry, University of Karlsruhe, Germany, 2007

Distinctions

• Postdoctoral Research Award, Physical Chemistry Division of the American Chemical Society, 2010
• German National Academic Foundation Fellowship, 1998-2001
• Proctor & Gamble Graduation Award, University of Karlsruhe, 2003