J. J. Heske et al., “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,”10.1039/d1ta05122a__Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi:10.1039/d1ta05122a .
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a

D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”10.1038/s41598-021-81635-4__Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi:10.1038/s41598-021-81635-4 .
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DOI: 10.1038/s41598-021-81635-4

S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,”10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:10.1021/acs.jpca.0c11296 .
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,”10.1002/adts.202000269__Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi:10.1002/adts.202000269 .
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi:10.1063/5.0037319 .
LibreCat: /record/33648
DOI: 10.1063/5.0037319

M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,”10.1088/2053-1591/ac1965__Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi:10.1088/2053-1591/ac1965 .
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DOI: 10.1088/2053-1591/ac1965

P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,”10.3390/mi12101212__Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi:10.3390/mi12101212 .
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DOI: 10.3390/mi12101212

S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,”10.1021/acs.jpcc.1c03947__The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi:10.1021/acs.jpcc.1c03947 .
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DOI: 10.1021/acs.jpcc.1c03947

H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,”10.1016/j.commatsci.2021.110567__Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi:10.1016/j.commatsci.2021.110567 .
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DOI: 10.1016/j.commatsci.2021.110567

V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,”10.1117/12.2594143__in Terahertz Emitters, Receivers, and Applications XII, 2021, doi:10.1117/12.2594143 .
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DOI: 10.1117/12.2594143