Machine Learning for Electronically Excited States of Molecules
نویسندگان
چکیده
منابع مشابه
Electronically Excited States of Interstellar Anions
In the search for carriers of the diffuse interstellar bands (DIBs), a nearly ubiquitous, as-of-yet unattributed interstellar absorption spectrum, new theories are being proffered to explain this astronomical phenomenon. One of these is that rarely occurring excited states of anions may be responsible for some of these features. Using state-of-the-art quantum chemical techniques we examine near...
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A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases. Vertical excitation energies and one-electron properties are computed for the valence excited states of these molecules using both multiconf...
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The vertical excited states of small helium clusters were calculated using configuration interaction singles (CIS) and the character of the states was determined from studying the attachment and detachment densities [2]. It was found that in the n=2 manifold of excited states the cluster excitations could be interpreted in terms of superpositions of atomic like states and good agreement with ex...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2020
ISSN: 0009-2665,1520-6890
DOI: 10.1021/acs.chemrev.0c00749