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Title: Testing the applicability and potential impact of rigorous quantum embedding methods for the study and characterization of metal organic frameworks

The rational design of molecular photosystems is a challenge of paramount scientific, industrial, and societal importance. Computational research has the potential to contribute in this area by allowing for detailed investigations of biological photosystems, by revealing key insights into fundamental photochemical processes, and by allowing for fast and inexpensive screening of candidate photosystems. However, major theoretical obstacles currently hinder the reliable and efficient computational modeling of photocatalytic processes. We are developing new methods that overcome the intrinsic challenges of simulating and understanding the dynamics of processes that are central to solar photocatalysis and basic energy science, including proton-coupled electron transfer (PCET) dynamics. Furthermore, we are using these new methods to elucidate the fundamental chemical processes at the heart of the photocatalytic water splitting, which will yield fundamental insights into natural photosynthesis, as well as new strategies for the design of biomimetic photocatalysts.
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
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Resource Type:
Technical Report
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Related Information: N. Ananth and T. F. Miller III, Mol. Phys. (William H. Miller Festschrift), 110, 1009 (2012).F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput., 8, 2564 (2012).B. Zhang and T. F. Miller III, J. Am. Chem. Soc., 134, 13700 (2012).S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem., 64, 387 (2013).J. J. Warren, A. R. Menzeleev, J. S. Kretchmer, T. F. Miller III, H. B. Gray, and J. M. Mayer, J. Phys. Chem. Lett., 4, 519 (2013).J. S. Kretchmer and T. F. Miller III, J. Chem. Phys., 138, 134109 (2013).P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys., 139, 151103 (2013).M. A. Webb and T. F. Miller III, J. Phys. Chem. A, 118, 467 (2014).A. R. Menzeleev, F. Bell, and T. F. Miller III, J. Chem. Phys., 140, 064103 (2014).J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 140, 18A507 (2014).J. S. Kretchmer and T.F. Miller III, Inorg. Chem, 55, 3 (2016).P. Huo, C. Uyeda, J. D. Goodpaster, J. C. Peters, T. F. Miller III, ACS Catal., 6, 6114-6123 (2016).
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States