Atoms-in-molecules analysis for planewave DFT calculations - A numerical approach on a successively interpolated charge density grid. - Wai-Leung Yim; Thorsten Klüner (J. Comput. Chem., 2008)

Modeling H2O/Rutile-TiO2(110) Potential Energy Surfaces with Deep Networks. - Stefan Oehmcke; Thomas Teusch; Thorben Petersen; Thorsten Klüner; Oliver Kramer 001 (IJCNN, 2020)