Ranjbar, A., Mirhosseini, H., &; Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001.https://doi.org/10.1088/2515-7639/ac363d 
LibreCat: /record/33659
DOI: 10.1088/2515-7639/ac363d

da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., &; Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental, 304, Article 120965.https://doi.org/10.1016/j.apcatb.2021.120965 
LibreCat: /record/33681
DOI: 10.1016/j.apcatb.2021.120965

Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., &; Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394.https://doi.org/10.1039/d1dt03753f 
LibreCat: /record/33675
DOI: 10.1039/d1dt03753f

Roos, E., &; Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 23, 1242–1253.https://doi.org/10.1039/D0CP04537C 
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

Brehm, M., &; Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875.https://doi.org/10.3390/molecules26071875 
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., &; Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982.https://doi.org/10.1021/acs.jpcb.1c03786 
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., &; Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501.https://doi.org/10.1063/5.0054048 
LibreCat: /record/45006
DOI: 10.1063/5.0054048

Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &; Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859.https://doi.org/10.1021/acs.jpca.0c10191 
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., &; Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116.https://doi.org/10.1021/acs.jctc.0c00655 
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., &; Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750.https://doi.org/10.1016/j.molliq.2021.115750 
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750

Ramaswami, A., Kenter, T., Kühne, T., &; Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing.https://doi.org/10.1007/978-3-030-79025-7_21 
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

Ojha, D., &; Kühne, T. D. (2020). “On-The-Fly”https://doi.org/10.3390/molecules25173939__Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25.https://doi.org/10.3390/molecules25173939 
LibreCat: /record/19679
DOI: 10.3390/molecules25173939

Kühne, T., Heske, J. J., &; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290.https://doi.org/10.1016/j.aop.2020.168290 
LibreCat: /record/19680
DOI: https://doi.org/10.1016/j.aop.2020.168290

Salem, M. A., &; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6.https://doi.org/10.1080/00268976.2020.1797920 
LibreCat: /record/19681
DOI: 10.1080/00268976.2020.1797920

Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T.,https://doi.org/10.1016/j.actamat.2020.09.028__Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200.https://doi.org/10.1016/j.actamat.2020.09.028 
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069.https://doi.org/10.1021/acsaem.0c01740 
LibreCat: /record/21239
DOI: 10.1021/acsaem.0c01740

Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K.,https://doi.org/10.1039/C9TC06837F__Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.https://doi.org/10.1039/C9TC06837F 
LibreCat: /record/17375
DOI: 10.1039/C9TC06837F

Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,https://doi.org/10.1038/s41598-020-62638-z__Nadezda , Oschatz, M.,https://doi.org/10.1038/s41598-020-62638-z__Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1).https://doi.org/10.1038/s41598-020-62638-z 
LibreCat: /record/17379
DOI: 10.1038/s41598-020-62638-z

Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P.,https://doi.org/10.1126/sciadv.aay7074__Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17).https://doi.org/10.1126/sciadv.aay7074 
LibreCat: /record/17381
DOI: 10.1126/sciadv.aay7074

Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F.,https://doi.org/10.1063/5.0007045__al.,https://doi.org/10.1063/5.0007045__et. (2020). CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103.https://doi.org/10.1063/5.0007045 
LibreCat: /record/17386
DOI: 10.1063/5.0007045