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Symmetry Breaking Charge Transfer in DNA-Templated Perylene Dimer Aggregates.
Duncan KM, Kellis DL, Huff JS, Barclay MS, Lee J, Turner DB, Davis PH, Yurke B, Knowlton WB, Pensack RD. Duncan KM, et al. Molecules. 2022 Oct 5;27(19):6612. doi: 10.3390/molecules27196612. Molecules. 2022. PMID: 36235149 Free PMC article.
Singlet fission, sometimes referred to as excitation multiplication, is of great interest to the fields of energy conversion and quantum information. For example, endothermic singlet fission, which avoids energy loss, has been observed in covalently bound, linear pe …
Singlet fission, sometimes referred to as excitation multiplication, is of great interest to the fields of energy conversion and quan …
Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates.
Biaggne A, Spear L, Barcenas G, Ketteridge M, Kim YC, Melinger JS, Knowlton WB, Yurke B, Li L. Biaggne A, et al. Molecules. 2022 May 27;27(11):3456. doi: 10.3390/molecules27113456. Molecules. 2022. PMID: 35684394 Free PMC article.
In order to screen large datasets of molecules for desirable properties (i.e., large epsilon and mu), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ...
In order to screen large datasets of molecules for desirable properties (i.e., large epsilon and mu), a computational workflow was establ …