Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT.
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DOI: 10.1021/acs.jctc.2c01010
Abstract: The photochemistry of nucleobases, important for their role as building blocks of DNA, is largely affected by the electrostatic environment in which they are soaked. For example, despite the numerous studies of thymine in solution… read more here.
Keywords: mixed reference; photochemistry; dna; solution dna ... See more keywords