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144 Publications
2021 | Journal Article | LibreCat-ID: 33659
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
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| DOI
2021 | Journal Article | LibreCat-ID: 33681
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
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| DOI
2021 | Journal Article | LibreCat-ID: 33675
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45001
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45004
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45005
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45006
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
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2021 | Journal Article | LibreCat-ID: 45003
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45000
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
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| DOI
2021 | Journal Article | LibreCat-ID: 45002
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
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| DOI
2021 | Book Chapter | LibreCat-ID: 29936
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
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| DOI
2020 | Journal Article | LibreCat-ID: 19679
Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19680
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
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| DOI
2020 | Journal Article | LibreCat-ID: 19681
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
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| DOI
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … 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
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| DOI
2020 | Journal Article | LibreCat-ID: 21239
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
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| DOI
2020 | Journal Article | LibreCat-ID: 17375
Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … 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
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda , Oschatz, M., … 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
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| DOI
2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., … 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
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2020 | Journal Article | LibreCat-ID: 17386
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al., et. (2020). CP2K: 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
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| DOI
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). 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
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| DOI
2020 | Journal Article | LibreCat-ID: 21112
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
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| DOI
2020 | Journal Article | LibreCat-ID: 21240
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
| DOI
2020 | Journal Article | LibreCat-ID: 17374
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
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| DOI
2020 | Journal Article | LibreCat-ID: 17376
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
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| DOI
2020 | Journal Article | LibreCat-ID: 33646
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
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| DOI
2020 | Journal Article | LibreCat-ID: 33647
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
| DOI
2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110. https://doi.org/10.1063/5.0002167
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| DOI
2020 | Journal Article | LibreCat-ID: 44997
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
| DOI
2020 | Journal Article | LibreCat-ID: 44998
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
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| DOI
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., Hammer, R., Golze, D., Brehm, M., Sebastiani, D., & Widdra, W. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale, 12, 3834–3845. https://doi.org/10.1039/C9NR06592J
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J. Chem. Phys., 152 (11), 114114. https://doi.org/10.1063/1.5140635
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., & Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules, 25 (24), 5861. https://doi.org/10.3390/molecules25245861
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, M., Thomas, M., Gehrke, S., & Kirchner, B. (2020). TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J. Chem. Phys., 152 (16), 164105. https://doi.org/10.1063/5.0005078
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019). Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters, 10, 4914–4919. https://doi.org/10.1021/acs.jpclett.9b01983
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| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi, S., & Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. Physical Review B, 100, 155103–155105. https://doi.org/10.1103/physrevb.100.155103
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| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781
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| DOI
2019 | Journal Article | LibreCat-ID: 16320
Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463
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| DOI
2019 | Dissertation | LibreCat-ID: 16327
Müller, P. (2019). Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn. https://doi.org/10.17619/UNIPB/1-705
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2019 | Journal Article | LibreCat-ID: 13211
Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564. https://doi.org/10.1002/pssr.201800564
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| DOI
2019 | Journal Article | LibreCat-ID: 13225
Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839
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| DOI
2019 | Journal Article | LibreCat-ID: 13232
Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., & D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10. https://doi.org/10.1080/00268976.2019.1620358
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| DOI
2019 | Journal Article | LibreCat-ID: 13233
Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 123(16), 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13236
Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. https://doi.org/10.1039/C9SE00486F
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| DOI
2019 | Journal Article | LibreCat-ID: 13237
Elgabarty, H., Kaliannan, N. K., & Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9, 10002. https://doi.org/10.1038/s41598-019-46449-5
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13230
Chugh, M., Kühne, Thomas D., & Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 11(16), 14821−14829. https://doi.org/10.1021/acsami.9b02158
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44992
Brehm, M., & Thomas, M. (2019). Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J. Chem. Theory Comput., 15 (7), 3901–3905. https://doi.org/10.1021/acs.jctc.9b00512
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