Reviews

By writing review, perspectives and feature papers, we summarize our own research, relate it to other efforts in the field, and suggest new research directions. The reviews provide excellent introductions to a particular field of research.  Here, we list selected reviews on topics we are interested in.

Methods

O. V. Prezhdo, “Modeling non-adiabatic dynamics in nanoscale and condensed matter systems”, Acc. Chem. Res. 54, 4239-4249 (2021)

L.-J. Wang, A. Akimov, O. V. Prezhdo, “Recent progress in surface hopping: 2011-2015”, J. Phys. Chem. Lett., 7, 2100-2112 (2016)

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)

S. Garaschuk, V. Rassolov and O. V. Prezhdo “Semiclassical Bohmian dynamics”, Rev. Comp. Chem., 87, 287 (2011)

O. V. Prezhdo, “Quantized Hamilton dynamics”, Perspective Article in "New Perspectives in Theoretical Chemistry", Theor. Chem. Acc., 116, 206 (2006)

Metal Halide Perovskites

W. Li, Y. She, A. S. Vasenko, O. V. Prezhdo, “Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites”, Nanoscale, 13, 10239-10265 (2021)

W. Li, R. Long, J. F. Tang, O. V. Prezhdo “Influence of defects on excited-state dynamics in lead halide perovskites: time-domain ab initio studies”, J. Phys. Chem. Lett., 10, 3788-3804 (2019)

X. Zhou, J. Jankowska, H. Dong, O. V. Prezhdo, “Recent theoretical progress in the development of perovskite photovoltaic materials”, J. Energ. Chem., 27, 637-649 (2018)

Plasmonics

W. Li, T. Xue, C. Mora-Perez, O. V. Prezhdo “Ab initio quantum dynamics of plasmonic charge carriers” Trends in Chemistry 5, 634-645 (2023)

Interfaces

A. Giri, S. G. Walton, J. Tomko, N. Bhatt, M. J. Johnson, D. R. Boris, G. Y. Lu, J. D. Caldwell, O. V. Prezhdo, P. E. Hopkins, “Ultrafast and Nanoscale Energy Transduction Mechanisms and Coupled Thermal Transport across Interfaces”, ACS Nano, 17 14253-14282 (2023)

R. Long, O. V. Prezhdo, W. H. Fang, “Nonadiabatic charge dynamics in novel solar cell materials”, Wiley Interdisciplinary Reviews-Computational Molecular Science, 7, e1305 (2017)

L. J. Wang, R. Long. O. V. Prezhdo, “Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces”, Ann. Rev. Phys. Chem., 66, 549 (2015)

A. V. Akimov, A. J. Neukirch, O. V. Prezhdo “Theoretical insights into photoinduced charge transfer and catalysis at metal oxide surfaces”, Chem. Rev., 113, 4496 (2013)

W. R. Duncan, O. V. Prezhdo, “Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2”, Ann. Rev. Phys. Chem., 58, 143 (2007)

Quantum Dots

A. J. Neukirch, K. Hyeon-Deuk, O. V. Prezhdo, “A time-domain ab initio view of excitation dynamics in quantum dots”, Coord. Chem. Rev., 264, 161 (2014)

H. M. Jaeger, K. Hyeon-Deuk, O. V. Prezhdo “Exciton multiplication from first principles”, Acc. Chem. Res., 46, 1280 (2013)

S. A. Fischer, C. M. Isborn, O. V. Prezhdo, “Excited states and optical absorption of small semiconducting clusters: dopants, defects and charging”, Chem. Science, 2, 400 (2011)

O. V. Prezhdo, “Photoinduced dynamics in semiconductor quantum-dots: insights from time-domain ab initio studies”, Acc. Chem. Res., 42, 2005 (2009)

Transport and Assemblies

C. L. Bassani et al., “Nanocrystal Assemblies: Current Advances and Open Problems”, ACS Nano, 18, 14791-14840 (2024)

A. A. Chistyakov, M. A. Zvaigzne, V. R. Nikitenko, A. R. Tameev, I. L. Martynov, O. V. Prezhdo, “Optoelectronic properties of semiconductor quantum dot solids for photovoltaic applications”, J. Phys. Chem. Lett., 8, 4129-4139 (2017)

L. J. Wang, O. V. Prezhdo, D. Beljonne, “Mixed quantum-classical dynamics for charge transport in organics”, Phys. Chem. Chem. Phys., 17, 12395-12406 (2015)

Y. V. Pereverzev, O. V. Prezhdo, L. R. Dalton, “Macroscopic order and electro-optic response of dipolar chromophore-polymer materials”, ChemPhysChem, 5 1821 (2004)

Soft Matter

V. V. Chaban, O. V. Prezhdo “Ionic and molecular liquids: hand in hand for robust engineering”, J. Phys. Chem. Lett., 4, 1423 (2013)

O. V. Prezhdo, Y. V. Pereverzev, “Theoretical aspects of the biological catch-bond”, Acc. Chem. Res., 42, 693 (2009)