Skip to main content Skip to navigation

Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

See also Google Scholar

Select tags to filter on

Physically inspired deep learning of molecular excitations and photoemission spectra

Physically inspired deep learning of molecular excitations and photoemission spectra

Julia Westermayr, Reinhard J. Maurer, Chemical Science 12, 10755-10764 (2021)

"In this work, we present a deep neural network that predicts charged quasiparticle excitations for large and complex organic molecules with a rich elemental diversity and a size well out of reach of accurate many body perturbation theory calculations."

Wed 07 Jul 2021, 14:53 | Tags: machine learning, SchNet, molecular electronics, many body perturbation theory, deep learning, Photoemission spectroscopy

RSS feed