1 citations · 1 across the 2 of their papers we have counts for
10 papers
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark +4
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics…
Physically inspired deep learning of molecular excitations and photoemission spectra
Julia Westermayr, Reinhard J. Maurer
Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first-princ…
Perspective on integrating machine learning into computational chemistry and materials science
Julia Westermayr, Michael Gastegger, Kristof T. Schütt +1
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly establish…
Deep Learning for UV Absorption Spectra with SchNarc: First Steps Towards Transferability in Chemical Compound Space
Julia Westermayr, Philipp Marquetand
Machine learning (ML) has shown to advance the research field of quantum chemistry in almost any possible direction and has recently also entered the excited states to investigate…
Machine learning for electronically excited states of molecules
Julia Westermayr, Philipp Marquetand
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical des…