Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., &; Kirchner, B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J. Chem. Inf. Model., 62 (22), 5634–5644.https://doi.org/10.1021/acs.jcim.2c01244 
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
LibreCat: /record/32404
arXiv: 2205.14741

Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., &; Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920.https://doi.org/10.1016/j.parco.2022.102920 
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J.,https://doi.org/10.1016/j.carbon.2020.10.047__López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 
LibreCat: /record/21207
DOI: https://doi.org/10.1016/j.carbon.2020.10.047

Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., &; Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752.https://doi.org/10.1002/adma.202008752 
LibreCat: /record/22220
DOI: https://doi.org/10.1002/adma.202008752

Ghasemi, A., Mirhosseini, H., &; Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432.https://doi.org/10.1039/D0CP06185A 
LibreCat: /record/29700
DOI: 10.1039/D0CP06185A

Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., &; Pylaeva, S. (2021). MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375.https://doi.org/10.1002/anie.202103215 
LibreCat: /record/33653
DOI: 10.1002/anie.202103215

Ghasemi, S. A., &; Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107.https://doi.org/10.1063/5.0037319 
LibreCat: /record/29699
DOI: 10.1063/5.0037319

Ranjbar, A., Mirhosseini, H., &; Kühne, T. D. (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/33587
DOI: 10.1088/2515-7639/ac363d

Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., &; Oschatz, M. (2021). 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. Journal of Materials Chemistry A, 9(39), 22563–22572.https://doi.org/10.1039/d1ta05122a 
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a

Ojha, D., &; Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports, 11(1), Article 2456.https://doi.org/10.1038/s41598-021-81635-4 
LibreCat: /record/33645
DOI: 10.1038/s41598-021-81635-4

Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., &; Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874.https://doi.org/10.1021/acs.jpca.0c11296 
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

Kessler, J., Calcavecchia, F., &; Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations, 4(4), Article 2000269.https://doi.org/10.1002/adts.202000269 
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

Ghasemi, A., &; Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107.https://doi.org/10.1063/5.0037319 
LibreCat: /record/33648
DOI: 10.1063/5.0037319

Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &; Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502.https://doi.org/10.1088/2053-1591/ac1965 
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

Partovi-Azar, P., &; Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212.https://doi.org/10.3390/mi12101212 
LibreCat: /record/33658
DOI: 10.3390/mi12101212

Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., &; Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758.https://doi.org/10.1021/acs.jpcc.1c03947 
LibreCat: /record/33651
DOI: 10.1021/acs.jpcc.1c03947

Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., &; Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567.https://doi.org/10.1016/j.commatsci.2021.110567 
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., &; Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi &; A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE.https://doi.org/10.1117/12.2594143 
LibreCat: /record/33654
DOI: 10.1117/12.2594143

Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., &; Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon, 181, 370–378.https://doi.org/10.1016/j.carbon.2021.05.026 
LibreCat: /record/33656
DOI: 10.1016/j.carbon.2021.05.026

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

Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., &; Mönig, H. (2020).https://doi.org/10.1103/PhysRevMaterials.4.063401__Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401.https://doi.org/10.1103/PhysRevMaterials.4.063401 
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., &; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701.https://doi.org/10.1039/D0CP04712K 
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., &; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578.https://doi.org/10.1021/jacs.0c07992 
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., &; Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614.https://doi.org/10.1039/C9CP06568G 
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., &; Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622.https://doi.org/10.1016/j.nanoen.2020.104622 
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., &; Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085.https://doi.org/10.1016/j.apsusc.2020.148085 
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., &; López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

Dreßler, C., Kabbe, G., Brehm, M., &; Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110.https://doi.org/10.1063/5.0002167 
LibreCat: /record/44995
DOI: 10.1063/5.0002167

Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., &; Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539.https://doi.org/10.3390/molecules25153539 
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

Hunold, J., Eisermann, J., Brehm, M., &; Hinderberger, D. (2020). Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J. Phys. Chem. B, 124 (39), 8601–8609.https://doi.org/10.1021/acs.jpcb.0c04863 
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863