Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning
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DOI: 10.1021/acs.jctc.2c00004
Abstract: The theoretical prediction of molecular electronic spectra by means of quantum mechanical (QM) computations is fundamental to gain a deep insight into many photophysical and photochemical processes. A computational strategy that is attracting significant attention… read more here.
Keywords: electronic spectra; nea; probabilistic machine; nuclear ensemble ... See more keywords