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144 Publications
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
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| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. 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). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983
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| DOI
2019 | Journal Article | LibreCat-ID: 15739
Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. Physical Review B. 2019;100:155103-155105. doi:10.1103/physrevb.100.155103
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| DOI
2019 | Journal Article | LibreCat-ID: 15740
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi: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 TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581. doi:10.1021/acs.jpca.9b00463
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| DOI
2019 | Dissertation | LibreCat-ID: 16327
Müller P. 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. doi:10.17619/UNIPB/1-705
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2019 | Journal Article | LibreCat-ID: 13211
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564
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| DOI
2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
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| DOI
2019 | Journal Article | LibreCat-ID: 13232
Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi: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 TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019;123(16):3575-3581. doi:10.1021/acs.jpca.9b00463
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| DOI
2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
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| DOI
2019 | Journal Article | LibreCat-ID: 13237
Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5
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| DOI
2019 | Journal Article | LibreCat-ID: 13230
Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158
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| DOI
2019 | Journal Article | LibreCat-ID: 44992
Brehm M, Thomas M. Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J Chem Theory Comput. 2019;15 (7):3901-3905. doi:10.1021/acs.jctc.9b00512
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