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Focusing on the development of models at the interface of experiment and theory, the Fredin group uses quantum chemistry to interrogate the chemical physics of catalytic materials and improve fundamental understanding of structure-activity relationships in catalytic processes. Our approach uses the recent advances in computing power and method development to increase the reliability of experimental comparison and theoretically predicted materials from atomic to nanoscale. Specifically, we use both local orbital and plane-wave basis set density functional theory (DFT) to develop models to investigate fundamental electronic processes, especially charge and energy transfer, electron transport, and catalytic reactivity, in complex electronic systems.
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Physical Review Bno. 9 (2024)
Ing-Angsara Thongchai,Zachary J Knepp, Domenica R Fertal, Helen Flynn,Elizabeth R Young,Lisa A Fredin
The journal of physical chemistry. Ano. 4 (2024): 785-791
Physical chemistry chemical physics : PCCPno. 14 (2024): 10804-10813
Shea M. M. Martin,Zachary J. J. Knepp, Ing Angsara Thongchai, Kiera Englehart, Keyri Sorto, Athina Jaffer,Lisa A. A. Fredin,Elizabeth R. R. Young
NEW JOURNAL OF CHEMISTRYno. 25 (2023): 11882-11889
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Physical chemistry chemical physics : PCCPno. 22 (2023): 15302-15313
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G. Stevenson, Cameron Gironda,Eric Talbott,Amanda Prascsak, Nora L. Burnett, Victoria Kompanijec,Roman Nakhamiyayev,Lisa A. Fredin,John R. Swierk
Bernard G. Stevenson, Amanada V. Prascsak, Annemarie A. Lee,Eric D. Talbott,Lisa A. Fredin,John R. Swierk
Chemical communications (Cambridge, England)no. 20 (2023): 2943-2945
Dalton transactions (Cambridge, England : 2003)no. 28 (2023): 9646-9654
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