Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); University of Washington, Seattle, WA (United States); Kent State University
Kent State University, OH (United States)
University of Michigan, Ann Arbor, MI (United States)
The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).
Cheung, Margaret S., et al. "Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)." , Dec. 2022. https://doi.org/10.2172/1901992
Cheung, Margaret S., Dunietz, Barry D., & Geva, Eitan (2022). Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report). https://doi.org/10.2172/1901992
Cheung, Margaret S., Dunietz, Barry D., and Geva, Eitan, "Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)," (2022), https://doi.org/10.2172/1901992
@techreport{osti_1901992,
author = {Cheung, Margaret S. and Dunietz, Barry D. and Geva, Eitan},
title = {Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)},
institution = {Kent State University, OH (United States)},
annote = {The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).},
doi = {10.2172/1901992},
url = {https://www.osti.gov/biblio/1901992},
place = {United States},
year = {2022},
month = {12}}
Ghane, Millad; Chandrasekaran, Sunita; Cheung, Margaret S.
Proceedings of the 10th International Workshop on Programming Models and Applications for Multicores and Manycores - PMAM'19https://doi.org/10.1145/3303084.3309489