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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
LibreCat
| 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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| DOI
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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| DOI
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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| DOI
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
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| 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
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| 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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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
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| 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
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44991
Brehm, M., Pulst, M., Kressler, J., & Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J. Phys. Chem. B, 123 (18), 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585. https://doi.org/10.4208/cicp.OA-2018-0053
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| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
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| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., & Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys. Chem. Chem. Phys., 20, 29591–29600. https://doi.org/10.1039/C8CP04912B
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., & Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss., 206, 219–245. https://doi.org/10.1039/C7FD00166E
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Brehm, M., & Sebastiani, D. (2018). Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci. Rep., 8, 13626. https://doi.org/10.1038/s41598-018-31935-z
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
Brehm, M., & Thomas, M. (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J. Chem. Inf. Model., 58 (10), 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
Brehm, M., & Sebastiani, D. (2018). Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J. Chem. Phys., 148, 193802. https://doi.org/10.1063/1.5010342
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231
LibreCat
| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13239
Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503. https://doi.org/10.1063/1.4976836
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44983
Brehm, M., Saddiq, G., Watermann, T., & Sebastiani, D. (2017). Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J. Phys. Chem. B, 121 (35), 8311–8321. https://doi.org/10.1021/acs.jpcb.7b06520
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
Brehm, M., & Thomas, M. (2017). Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J. Phys. Chem. Lett., 8 (14), 3409–3414. https://doi.org/10.1021/acs.jpclett.7b01616
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| DOI
2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., Rickmeyer, C., Brehm, M., Böhme, A., & Schüürmann, G. (2017). Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ. Sci. Technol., 51 (7), 4018–4026. https://doi.org/10.1021/acs.est.6b04981
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| DOI
2017 | Journal Article | LibreCat-ID: 44985
Brehm, M., Kafka, A., Bamler, M., Kühne, R., Schüürmann, G., Sikk, L., Burk, J., Burk, P., Tamm, T., Tämm, K., Pokhrel, S., Mädler, L., Kahru, A., Aruoja, V., Sihtmäe, M., Scott-Fordsmand, J., Sorensen, P. B., Escorihuela, L., Roca, C. P., … Rallo, R. (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv. Exp. Med. Biol., 947, 257–301. https://doi.org/10.1007/978-3-319-47754-1_9
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| DOI
2017 | Journal Article | LibreCat-ID: 45183
Peschel, C., Brehm, M., & Sebastiani, D. (2017). Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers, 9(9), Article 445. https://doi.org/10.3390/polym9090445
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 16319
Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064
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2016 | Journal Article | LibreCat-ID: 19842
Naumov, P., Barkalov, O., Mirhosseini, H., Felser, C., & A Medvedev, S. (2016). Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure. Journal of Physics: Condensed Matter, 28(38), 385801. https://doi.org/10.1088/0953-8984/28/38/385801
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2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165. https://doi.org/10.1002/qua.25150
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2016 | Journal Article | LibreCat-ID: 13241
Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., & Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
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| DOI
2016 | Journal Article | LibreCat-ID: 45766
John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.
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2016 | Conference Paper | LibreCat-ID: 25
Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).
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2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., Wagner, A., Wondrousch, D., Sonntag, F., Sonnabend, A., Brehm, M., Schüürmann, G., & Adrian, L. (2015). Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ. Sci. Technol., 49 (10), 6018–6028. https://doi.org/10.1021/acs.est.5b00303
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., Macchiagodena, M., Weber, H., Thomas, M., Brehm, M., Stark, A., Russina, O., Triolo, A., & Kirchner, B. (2015). Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem, 16 (15), 3325–3333. https://doi.org/10.1002/cphc.201500473
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2015 | Journal Article | LibreCat-ID: 44978
Brehm, M., Weber, H., Thomas, M., Hollóczki, O., & Kirchner, B. (2015). Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem, 16 (15), 3271–3277. https://doi.org/10.1002/cphc.201500471
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Brehm, M., & Kirchner, B. (2015). Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys. Chem. Chem. Phys., 17, 3207–3213. https://doi.org/10.1039/C4CP05272B
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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318
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| DOI
2014 | Journal Article | LibreCat-ID: 44976
Stark, A., Brehm, M., Brüssel, M., Lehmann, S. B. C., Pensado, A. S., Schöppke, M., & Kirchner, B. (2014). A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top. Curr. Chem., 351, 149–187. https://doi.org/10.1007/128_2013_485
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2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., Brehm, M., Hollóczki, O., Kelemen, Z., Nyulászi, L., Pasinszki, T., & Kirchner, B. (2014). Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J. Chem. Phys., 141, 024510. https://doi.org/10.1063/1.4887082
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., Bröhl, A., Brehm, M., & Lingscheid, Y. (2014). Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J. Mol. Liq., 192, 55–58. https://doi.org/10.1016/j.molliq.2013.07.010
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| DOI
2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., Brehm, M., Brüssel, M., Hollóczki, O., Kohagen, M., Lehmann, S. B. C., Malberg, F., Pensado, A. S., Schöppke, M., Weber, H., & Kirchner, B. (2014). Understanding Ionic Liquids from Theoretical Methods. J. Mol. Liq., 192, 71–76. https://doi.org/10.1016/j.molliq.2013.08.015
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2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., Brehm, M., Hollóczki, O., & Kirchner, B. (2014). How Can a Carbene be Active in an Ionic Liquid? Chem. Eur. J, 20 (6), 1622–1629. https://doi.org/10.1002/chem.201303329
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| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304.
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2014 | Journal Article | LibreCat-ID: 45768
Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109.
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, M., Weber, H., Pensado, A. S., Stark, A., & Kirchner, B. (2013). Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2. Z. Phys. Chem., 227, 177–203. https://doi.org/10.1524/zpch.2012.0327
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| DOI
2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., Brehm, M., Hollóczki, O., Pensado, A. S., & Kirchner, B. (2013). Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys. Chem. Chem. Phys., 15, 18424–18436. https://doi.org/10.1039/C3CP52966E
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| DOI
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., Firaha, D. S., Friedrich, J., Brehm, M., Cybik, R., Wild, M., Stark, A., & Kirchner, B. (2013). Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J. Phys. Chem. B, 117 (19), 5898–5907. https://doi.org/10.1021/jp4004399
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| DOI
2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., Brehm, M., Fligg, R., Vöhringer, P., & Kirchner, B. (2013). Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys. Chem. Chem. Phys., 15, 6608–6622. https://doi.org/10.1039/C3CP44302G
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2013 | Journal Article | LibreCat-ID: 45769
Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.
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2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., Brehm, M., Thar, J., Seitsonen, A. P., & Kirchner, B. (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem, 13 (7), 1845–1853. https://doi.org/10.1002/cphc.201100917
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| DOI
2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., Brehm, M., Malberg, F., Kirchner, B., & Site, L. D. (2012). Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J. Chem. Theory Comput., 8 (5), 1570–1579. https://doi.org/10.1021/ct300152t
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| DOI
2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., Perlt, E., von Domaros, M., Brehm, M., & Kirchner, B. (2012). A One-Parameter Quantum Cluster Equilibrium Approach. J. Chem. Phys., 137, 164107. https://doi.org/10.1063/1.4759154
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| DOI
2012 | Journal Article | LibreCat-ID: 44964
Brehm, M., Weber, H., Pensado, A. S., Stark, A., & Kirchner, B. (2012). Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1. Phys. Chem. Chem. Phys., 14, 5030–5044. https://doi.org/10.1039/C2CP23983C
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| DOI
2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., Brehm, M., Pensado, A. S., Malberg, F., Ramzan, M., Stark, A., & Kirchner, B. (2012). On the Ideality of Binary Mixtures of Ionic Liquids. Phys. Chem. Chem. Phys., 14, 13204–13215. https://doi.org/10.1039/C2CP41926B
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2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., Brehm, M., Lingscheid, Y., Giernoth, R., Sangoro, J., Kremer, F., Naumov, S., Iacob, C., Kärger, J., Valiullin, R., & Kirchner, B. (2011). How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide. J. Phys. Chem. B, 115 (51), 15280–15288. https://doi.org/10.1021/jp206974h
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2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., Brehm, M., Thar, J., Zhao, W., Müller-Plathe, F., & Kirchner, B. (2011). Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide. J. Phys. Chem. B, 115 (4), 693–702. https://doi.org/10.1021/jp109612k
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