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.
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a

Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
D. Ojha, T. Kühne, Scientific Reports 11 (2021).
LibreCat: /record/33645
DOI: 10.1038/s41598-021-81635-4

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.
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
LibreCat: /record/33648
DOI: 10.1063/5.0037319

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).
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

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).
LibreCat: /record/33658
DOI: 10.3390/mi12101212

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.
LibreCat: /record/33651
DOI: 10.1021/acs.jpcc.1c03947

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).
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

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.
LibreCat: /record/33654
DOI: 10.1117/12.2594143