Quantum Mechanical/Molecular Mechanical Approach for the Simulation of UV-Vis Absorption Spectra of π-Conjugated Oligomers
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DOI: 10.1016/j.molliq.2021.117406
Abstract: Abstract It is crucial to understand the light absorption features and electronic structures of conjugated organic materials for their optoelectronic applications. However, neither reliable interpretations of reported ultraviolet-visible (UV-vis) absorption spectra nor correct predictions of… read more here.
Keywords: mechanical molecular; vis absorption; absorption; conjugated organic ... See more keywords
Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics
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DOI: 10.1021/jacs.9b11196
Abstract: Blue-light using flavin (BLUF) photoreceptor proteins are essential to many biological processes and are attractive candidates for use in optogenetics. To understand the photocycle mechanism in the Slr1694 BLUF photoreceptor, adiabatic excited-state quantum mechanical/molecular mechanical… read more here.
Keywords: excited state; mechanical molecular; transfer; state ... See more keywords