Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. - Wenlan Liu; Volker Settels; Philipp H. P. Harbach; Andreas Dreuw; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2011)

Computational design of improved two-photon active caging compounds based on nitrodibenzofuran. - Andreas Dreuw; Matthias A. Polkehn; Robert Binder; Alexander Heckel; Stefan Knippenberg (J. Comput. Chem., 2012)

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. - Evgeny Epifanovsky; Michael Wormit; Tomasz Kus; Arie Landau; Dmitry Zuev; Kirill Khistyaev; Prashant Manohar; Ilya Kaliman; Andreas Dreuw; Anna I. Krylov (J. Comput. Chem., 2013)

Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator. - Jan Wenzel; Michael Wormit; Andreas Dreuw (J. Comput. Chem., 2014)

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation. - Felix Plasser; Benjamin Thomitzni; Stefanie A. Bäppler; Jan Wenzel; Dirk R. Rehn; Michael Wormit; Andreas Dreuw (J. Comput. Chem., 2015)

Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations. - Chong Yang; Andreas Dreuw (J. Comput. Chem., 2017)

Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order. - Marvin Hoffmann; Andreas Dreuw (J. Comput. Chem., 2021)

Geometry dependence of excitonic couplings and the consequences for configuration-space sampling. - Nils Schieschke; Beatrix M. Bold; Philipp M. Dohmen; Daniel Wehl; Marvin Hoffmann; Andreas Dreuw; Marcus Elstner; Sebastian Höfener (J. Comput. Chem., 2021)

KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory. - Roman Remme; Tobias Kaczun; Maximilian Scheurer; Andreas Dreuw; Fred A. Hamprecht (CoRR, 2023)

Stable and Accurate Orbital-Free DFT Powered by Machine Learning. - Roman Remme; Tobias Kaczun; Tim Ebert; Christof A. Gehrig; Dominik Geng; Gerrit Gerhartz; Marc K. Ickler; Manuel V. Klockow; Peter Lippmann; Johannes S. Schmidt; Simon Wagner; Andreas Dreuw; et al. (CoRR, 2025)

The Relation Between the Excited Electronic States of Acene Radical Cations and Neutrals - A Computational Analysis. - Anna M. Weidlich; Andreas Dreuw (J. Comput. Chem., 2025)