All Stories

  1. Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning

    Article • Proceedings of the National Academy of Sciences, August 2024, Proceedings of the National Academy of Sciences

    Professor Oleg Prezhzdo

  2. Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Professor Oleg Prezhzdo

  3. Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Professor Oleg Prezhzdo

  4. Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    Professor Oleg Prezhzdo

  5. Tuning charge transfer and recombination in exTTF/CNT nanohybrids by choice of chalcogen: A time-domain density functional analysis

    Article • Journal of Applied Physics, January 2021, American Institute of Physics

    Professor Oleg Prezhzdo

  6. Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe2 with Se vacancies

    Article • The Journal of Chemical Physics, October 2020, American Institute of Physics

    Professor Oleg Prezhzdo

  7. Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis

    Article • The Journal of Chemical Physics, February 2020, American Institute of Physics

    Professor Oleg Prezhzdo

  8. Improved description of hematite surfaces by the SCAN functional

    Article • The Journal of Chemical Physics, January 2020, American Institute of Physics

    Professor Oleg Prezhzdo

  9. Ehrenfest and classical path dynamics with decoherence and detailed balance

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Professor Oleg Prezhzdo

  10. Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Professor Oleg Prezhzdo, Linjun Wang

  11. Thin Ti adhesion layer breaks bottleneck to hot hole relaxation in Au films

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Professor Oleg Prezhzdo

  12. Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces

    Article • Annual Review of Physical Chemistry, April 2015, Annual Reviews

    Professor Oleg Prezhzdo, Professor Linjun Wang

  13. Theory of solar energy materials

    Article • Journal of Physics Condensed Matter, March 2015, Institute of Physics Publishing

    Professor Oleg Prezhzdo