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Professor Krylov’s research is focused on theoretical modeling of open shell and electronically excited species. She develops robust black-box methods to describe complicated multi-configurational wave functions in single-reference formalisms, such as coupled-cluster and equation-of-motion approaches. She developed the spin-flip approach, which extends coupled-cluster and density functional methods to diradicals, triradicals, and bond-breaking. Krylov also develops many-body theories for describing metastable electronic states (resonances) and tools for spectroscopy modeling (including non-linear optical properties). Using the tools of computational chemistry, and in collaboration with experimental laboratories, Krylov investigates the role that radicals and electronically excited species play in combustion, gas- and condensed-phase chemistry, solar energy, bioimaging, and ionization-induced processes in biology.
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The Journal of Chemical Physicsno. 12 (2024)
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 6 (2024): 2520-2537
PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 3 (2024): 1845-1859
The Journal of chemical physicsno. 12 (2024)
Cory J. Clark,Lee Jussim, Komi Frey,Sean T. Stevens, Musa al-Gharbi,Karl Aquino,J. Michael Bailey, Nicole Barbaro,Roy F. Baumeister,April Bleske-Rechek,David Buss,Stephen Cecil,
The journal of physical chemistry. Ano. 23 (2023): 4897-4900
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