44 citations · 44 across the 4 of their papers we have counts for
4 papers
Ab initio parametrization of distributed polarizable force fields
Felix Post, Jean-Philip Filling, Toulik Maitra +3
Polarizable force fields offer superior transferability and accuracy compared to classical force fields, enabling access to electronic response properties such as refractive index…
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…
Direct Molecular Polarizability Prediction with SO(3) Equivariant Local Frame GNNs
Jean Philip Filling, Felix Post, Michael Wand +1
We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focu…
On the critical competition between singlet exciton decay and free charge generation in non-fullerene-based organic solar cells with low energetic offsets
M. Pranav, A. Shukla, D. Moser +16
In this era of non-fullerene acceptor (NFA) based organic solar cells, reducing voltage losses while maintaining high photocurrents is the holy grail of current research. Recent fo…