Oleg Prezhdo

Guido Daub Professor

Photo: Oleg Prezhdo
Email: 
prezhdo@unm.edu
Phone: 
(505)277-6655
Office: 
Clark Hall 233
Education: 
• M.S. in Theoretical Chemistry, Kharkiv National University, Ukraine (1986-1991) • Ph.D. in Chemical Physics, University of Texas at Austin (1993-1997) • Postdoctoral Fellow in Chemistry, Yale University (1997-1998)
Personal Website
 

Research Area/s:

Materials Chemistry,  Theoretical and Computational Chemistry

We study excited state and non-equilibrium processes in molecular, nanoscale and condensed phase systems. The research efforts comprise a coherent and unique combination of formal work and large-scale computer simulations, aiming to provide quantitative and qualitative explanations of experimental observations and puzzles, and to suggest new experiments. Our advances in non-adiabatic molecular dynamics and time-dependent density functional theory enable modeling quantum dynamics in a broad range of topical materials. We use modern machine learning tools to accelerate the simulations and analyze results.

We pioneered time-domain atomistic modeling of photo-induced electron transfer and      recombination in dye-sensitized semiconductors that form the basis for Gratzel solar cells, providing a unified description for understanding molecule/bulk, organic/inorganic interfaces. The two components are traditionally described by different scientific communities, chemists, and physicists, often using opposing concepts. We studied charge carrier dynamics in semiconductor quantum dots, rationalized the absence of the phonon-bottleneck, and demonstrated a new mechanism of multiple exciton generation. We demonstrated the new, Auger-assisted charge transfer mechanism, which is common in nanoscale materials, because they exhibit both significant excitonic interaction and high densities of states. While investigating plasmonic nanoparticles, we predicted instantaneous photo-induced charge separation that was confirmed experimentally a year later. We pioneered studies of charge carrier dynamics in hybrid organic-inorganic perovskitesthat are one of the most promising solar cell materials. We pay particular attention to realistic aspects of the materials, including defects, dopants, interfaces, grain boundaries, and non-stoichiometric composition.

We also contribute to many other areas, including batteries and supercapacitors, ionic liquids, drug delivery, DNA sequencing, biological catch-binding, atmospheric chemistry, positronic atoms, etc.

Honors and Awards

Highly Ranked Scholar by Scholar GPS

Fellow of the American Association of the Advancement of Science

Fellow of the American Physical Society

Bessel Award, Humboldt Foundation

Alfred P. Sloan Fellow

Visiting Professor/Scholar in France, Spain, Germany, Korea, China, Japan, Iceland, Luxembourg, Belgium

Selected Publications

  1. D. Liu, B. Wang, Y. Wu, A. S. Vasenko, O. V. Prezhdo, “Breaking the Size Limitation of Non-Adiabatic Molecular Dynamics in Condensed Matter Systems with Local Descriptor Machine Learning”, Proc. Nat. Acad. Sci. USA, 121, e2403497121 (2024).
  2. O. V. Prezhdo, “Modeling non-adiabatic dynamics in nanoscale and condensed matter systems”, Acc. Chem. Res. 54, 4239-4249 (2021).
  3. L.-J. Wang, A. Akimov, O. V. Prezhdo, “Recent progress in surface hopping: 2011-2015”, J. Phys. Chem. Lett., 7, 2100-2112 (2016).
  4. A. V. Akimov, O. V. Prezhdo “Large-scale computations in chemistry: a bird's eye view of a vibrant field”, Chem. Rev., 115, 5797-5890 (2015).
  5. C. F. Craig, W. R. Duncan, O. V. Prezhdo “Trajectory surface hopping in the time-dependent Kohn-Sham theory for electron-nuclear dynamics”, Phys. Rev. Lett., 95 163001 (2005).