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144 Publications
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
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| DOI
2021 | Journal Article | LibreCat-ID: 33681
Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.
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2021 | Journal Article | LibreCat-ID: 33675
Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “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) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.
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2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939.
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| DOI
2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.
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2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
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2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
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| DOI
2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.
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2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.
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2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.
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2020 | Journal Article | LibreCat-ID: 21240
Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.
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2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.
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| DOI
2020 | Journal Article | LibreCat-ID: 17376
Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.
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2020 | Journal Article | LibreCat-ID: 33646
Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “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 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.
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2020 | Journal Article | LibreCat-ID: 33647
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2020): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale.” J. Chem. Phys. 152 (16) (2020): 164110. https://doi.org/10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
Brehm, Martin, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.” Molecules 25 (15) (2020): 3539. https://doi.org/10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B 124 (39) (2020): 8601–9. https://doi.org/10.1021/acs.jpcb.0c04863.
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani, and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale 12 (2020): 3834–45. https://doi.org/10.1039/C9NR06592J.
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys. 152 (11) (2020): 114114. https://doi.org/10.1063/1.5140635.
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules 25 (24) (2020): 5861. https://doi.org/10.3390/molecules25245861.
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys. 152 (16) (2020): 164105. https://doi.org/10.1063/5.0005078.
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters 10 (2019): 4914–19. https://doi.org/10.1021/acs.jpclett.9b01983.
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| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B 100 (2019): 155103–5. https://doi.org/10.1103/physrevb.100.155103.
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| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.
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2019 | Journal Article | LibreCat-ID: 16320
Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.
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| DOI
2019 | Dissertation | LibreCat-ID: 16327
Müller, Patrick. 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, 2019. https://doi.org/10.17619/UNIPB/1-705.
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2019 | Journal Article | LibreCat-ID: 13211
Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564. https://doi.org/10.1002/pssr.201800564.
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| DOI
2019 | Journal Article | LibreCat-ID: 13225
Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem 20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.
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| DOI
2019 | Journal Article | LibreCat-ID: 13232
Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics 0, no. 0 (2019): 1–10. https://doi.org/10.1080/00268976.2019.1620358.
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| DOI
2019 | Journal Article | LibreCat-ID: 13233
Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.
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| DOI
2019 | Journal Article | LibreCat-ID: 13236
Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, 2019. https://doi.org/10.1039/C9SE00486F.
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| DOI
2019 | Journal Article | LibreCat-ID: 13237
Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9 (2019): 10002. https://doi.org/10.1038/s41598-019-46449-5.
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| DOI
2019 | Journal Article | LibreCat-ID: 13230
Chugh, Manjusha, Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces 11, no. 16 (2019): 14821−14829. https://doi.org/10.1021/acsami.9b02158.
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| DOI
2019 | Journal Article | LibreCat-ID: 44992
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” J. Chem. Theory Comput. 15 (7) (2019): 3901–5. https://doi.org/10.1021/acs.jctc.9b00512.
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| DOI
2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, M. Pulst, J. Kressler, and D. Sebastiani. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B 123 (18) (2019): 3994–4003. https://doi.org/10.1021/acs.jpcb.8b12082.
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2019 | Journal Article | LibreCat-ID: 21
Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics 25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.
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| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.
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| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C 122, no. 37 (2018): 21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.
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2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018): 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.
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2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641.
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| DOI
2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., J. Träger, S. Henkel, A. H. Roos, Martin Brehm, and D. Hinderberger. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys. 20 (2018): 29591–600. https://doi.org/10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, Martin Brehm, T. Welton, A. Luzar, and B. Kirchner. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss. 206 (2018): 219–45. https://doi.org/10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., Martin Brehm, and D. Sebastiani. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep. 8 (2018): 13626. https://doi.org/10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.” J. Chem. Inf. Model. 58 (10) (2018): 2092–2107. https://doi.org/10.1021/acs.jcim.8b00501.
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| DOI
2018 | Journal Article | LibreCat-ID: 44987
Brehm, Martin, and D. Sebastiani. “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate.” J. Chem. Phys. 148 (2018): 193802. https://doi.org/10.1063/1.5010342.
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| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.
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| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017): 2276–82. https://doi.org/10.1002/jcc.24878.
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| DOI
2017 | Journal Article | LibreCat-ID: 13239
Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no. 8 (2017): 084503. https://doi.org/10.1063/1.4976836.
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| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
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| DOI
2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, G. Saddiq, T. Watermann, and D. Sebastiani. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B 121 (35) (2017): 8311–21. https://doi.org/10.1021/acs.jpcb.7b06520.
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| DOI
2017 | Journal Article | LibreCat-ID: 44982
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Raman Optical Activity Spectra from Ab Initio Molecular Dynamics Simulations.” J. Phys. Chem. Lett. 8 (14) (2017): 3409–14. https://doi.org/10.1021/acs.jpclett.7b01616.
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| DOI
2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., C. Rickmeyer, Martin Brehm, A. Böhme, and G. Schüürmann. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol. 51 (7) (2017): 4018–26. https://doi.org/10.1021/acs.est.6b04981.
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| DOI
2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol. 947 (2017): 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, Christopher, Martin Brehm, and Daniel Sebastiani. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers 9, no. 9 (2017). https://doi.org/10.3390/polym9090445.
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| DOI
2017 | Journal Article | LibreCat-ID: 16319
Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 19842
Naumov, P, O Barkalov, Hossein Mirhosseini, C Felser, and S A Medvedev. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor Ag2Se under High Pressure.” Journal of Physics: Condensed Matter 28, no. 38 (2016): 385801. https://doi.org/10.1088/0953-8984/28/38/385801.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “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, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.
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| DOI
2016 | Journal Article | LibreCat-ID: 13241
Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.
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| DOI
2016 | Journal Article | LibreCat-ID: 45766
John, Christopher, Thomas Spura, and Thomas D. Kühne. “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 (2016).
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2016 | Conference Paper | LibreCat-ID: 25
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
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2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, Martin Brehm, G. Schüürmann, and L. Adrian. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol. 49 (10) (2015): 6018–28. https://doi.org/10.1021/acs.est.5b00303.
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| DOI
2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., M. Macchiagodena, H. Weber, M. Thomas, Martin Brehm, A. Stark, O. Russina, A. Triolo, and B. Kirchner. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem 16 (15) (2015): 3325–33. https://doi.org/10.1002/cphc.201500473.
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| DOI
2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem 16 (15) (2015): 3271–77. https://doi.org/10.1002/cphc.201500471.
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| DOI
2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Martin Brehm, and B. Kirchner. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys. 17 (2015): 3207–13. https://doi.org/10.1039/C4CP05272B.
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| DOI
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
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| DOI
2014 | Journal Article | LibreCat-ID: 44976
Stark, A., Martin Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, and B. Kirchner. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” Top. Curr. Chem. 351 (2014): 149–87. https://doi.org/10.1007/128_2013_485.
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| DOI
2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., Martin Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, and B. Kirchner. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys. 141 (2014): 024510. https://doi.org/10.1063/1.4887082.
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| DOI
2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., A. Bröhl, Martin Brehm, and Y. Lingscheid. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq. 192 (2014): 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., Martin Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq. 192 (2014): 71–76. https://doi.org/10.1016/j.molliq.2013.08.015.
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| DOI
2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., Martin Brehm, O. Hollóczki, and B. Kirchner. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J 20 (6) (2014): 1622–29. https://doi.org/10.1002/chem.201303329.
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| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014).
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2014 | Journal Article | LibreCat-ID: 45768
Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner. “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 (2013): 177–203. https://doi.org/10.1524/zpch.2012.0327.
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| DOI
2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., Martin Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys. 15 (2013): 18424–36. https://doi.org/10.1039/C3CP52966E.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., D. S. Firaha, J. Friedrich, Martin Brehm, R. Cybik, M. Wild, A. Stark, and B. Kirchner. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?” J. Phys. Chem. B 117 (19) (2013): 5898–5907. https://doi.org/10.1021/jp4004399.
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| DOI
2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., Martin Brehm, R. Fligg, P. Vöhringer, and B. Kirchner. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.” Phys. Chem. Chem. Phys. 15 (2013): 6608–22. https://doi.org/10.1039/C3CP44302G.
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| DOI
2013 | Journal Article | LibreCat-ID: 45769
Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun. 4 (2013).
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2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., Martin Brehm, J. Thar, A. P. Seitsonen, and B. Kirchner. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.” ChemPhysChem 13 (7) (2012): 1845–53. https://doi.org/10.1002/cphc.201100917.
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| DOI
2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., Martin Brehm, F. Malberg, B. Kirchner, and L. Delle Site. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” J. Chem. Theory Comput. 8 (5) (2012): 1570–79. https://doi.org/10.1021/ct300152t.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., E. Perlt, M. von Domaros, Martin Brehm, and B. Kirchner. “A One-Parameter Quantum Cluster Equilibrium Approach.” J. Chem. Phys. 137 (2012): 164107. https://doi.org/10.1063/1.4759154.
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| DOI
2012 | Journal Article | LibreCat-ID: 44964
Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner. “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 (2012): 5030–44. https://doi.org/10.1039/C2CP23983C.
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| DOI
2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., Martin Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, and B. Kirchner. “On the Ideality of Binary Mixtures of Ionic Liquids.” Phys. Chem. Chem. Phys. 14 (2012): 13204–15. https://doi.org/10.1039/C2CP41926B.
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| DOI
2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., Martin Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, et al. “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) (2011): 15280–88. https://doi.org/10.1021/jp206974h.
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| DOI
2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., Martin Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and B. Kirchner. “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) (2011): 693–702. https://doi.org/10.1021/jp109612k.
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