Enhanced Sampling Aided Design of Molecular Photoswitches.
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DOI: 10.1021/jacs.2c04419
Abstract: Advances in the evolving field of atomistic simulations promise important insights for the design and fundamental understanding of novel molecular photoswitches. Here, we use state-of-the-art enhanced simulation techniques to unravel the complex, multistep chemistry of… read more here.
Keywords: sampling aided; design molecular; enhanced sampling; aided design ... See more keywords