RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

by Nicolai Ree, Andreas H. Göller, Jan H. Jensen
Published 2021-02-01

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

by Christoph A. Bauer, Gisbert Schneider, Andreas H. Göller
Published 2019-09-01

Ensemble completeness in conformer sampling: the case of small macrocycles

by Lea Seep, Anne Bonin, Katharina Meier, Holger Diedam, Andreas H. Göller
Published 2021-07-01