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Chemical Research in Toxicology|September 10, 2023
Equivariant Graph Neural Networks for Toxicity PredictionJulian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.The Journal of Physical Chemistry Letters|February 16, 2019
Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body EffectsFriedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, et al.Nature Communications|January 20, 2021
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperatureHuziel E Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.Proceedings of the National Academy of Sciences of the United States of America|February 13, 2018
Fast and accurate quantum Monte Carlo for molecular crystalsAndrea Zen, Jan Gerit Brandenburg, Jiří Klimeš, et al.Journal of Cheminformatics|February 27, 2025
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modelingAlessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, et al.The Journal of Chemical Physics|July 26, 2013
A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approachJan Hermann, Ota BludskýPhysical Review Letters|September 28, 2010
Stacking and registry effects in layered materials: the case of hexagonal boron nitrideNoa Marom, Jonathan Bernstein, Jonathan Garel, et al.The Journal of Physical Chemistry Letters|March 2, 2016
Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) SurfaceWei Liu, Bruno Schuler, Yong Xu, et al.Journal of Chemical Theory and Computation|December 10, 2019
Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion EffectsWengen Ouyang, Ido Azuri, Davide Mandelli, et al.Physical Review Letters|March 4, 2022
Four-Dimensional Scaling of Dipole Polarizability in Quantum SystemsPéter Szabó, Szabolcs Góger, Jorge Charry, et al.Pageof 22