When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials
J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.

Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
D. Ojha, T. Kühne, Scientific Reports 11 (2021).

Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).

Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).

A combinatorial study of electrochemical anion intercalation into graphite
M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).

Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).

Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials
S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.

An automated approach for developing neural network interatomic potentials with FLAME
H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).

Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.

A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states
M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.

On topological materials as photocatalysts for water splitting by visible light
A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).

Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns
T. Gries, P.J.J. Welfens, International Economics and Economic Policy 18 (2021) 1–24.

Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures
T. Gries, W. Naudé, Economics of Disasters and Climate Change 5 (2021) 329–353.

Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst
M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).

Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum
L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.

Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal
C. Wiecher, J. Fischbach, J. Greenyer, A. Vogelsang, C. Wolff, R. Dumitrescu, ArXiv Preprint (2021).

ASSET: A Semi-supervised Approach for Entity Typing in Knowledge Graphs
H.M.A. Zahera, S. Heindorf, A.-C. Ngonga Ngomo, in: Proceedings of the 11th on Knowledge Capture Conference, ACM, 2021.

Drift Detection in Text Data with Document Embeddings
R. Feldhans, A. Wilke, S. Heindorf, M.H. Shaker, B. Hammer, A.-C. Ngonga Ngomo, E. Hüllermeier, in: Intelligent Data Engineering and Automated Learning – IDEAL 2021, Springer International Publishing, Cham, 2021.

Convolutional Hypercomplex Embeddings for Link Prediction
C. Demir, D. Moussallem, S. Heindorf, A.-C. Ngonga Ngomo, in: The 13th Asian Conference on Machine Learning, ACML 2021, 2021.