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 description …
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centered auxiliary basis …
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields …
S Gugler, M Reiher - Journal of Chemical Theory and …, 2022 - ACS Publications
In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine …
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric …
MP Bahlke, N Mogos, J Proppe… - The Journal of Physical …, 2020 - ACS Publications
Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and …
The on-top pair density [Π r] is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in space. Being the simplest …
KR Briling, A Fabrizio, C Corminboeuf - The Journal of Chemical …, 2021 - pubs.aip.org
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to …
S Gugler, M Reiher - arXiv preprint arXiv:2207.03599, 2022 - academia.edu
In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine …