Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2020 | Journal Article | LibreCat-ID: 19844
A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21112
S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21240
M. Yu 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, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17374
J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33646
I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33647
J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2020, doi: 10.1016/j.carbon.2020.10.047.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44995
C. Dreßler, G. Kabbe, M. 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., vol. 152 (16), p. 164110, 2020, doi: 10.1063/5.0002167.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44997
M. Brehm, 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, vol. 25 (15), p. 3539, 2020, doi: 10.3390/molecules25153539.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44998
J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44993
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,” Nanoscale, vol. 12, pp. 3834–3845, 2020, doi: 10.1039/C9NR06592J.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44994
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,” J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi: 10.1063/1.5140635.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44999
M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,” Molecules, vol. 25 (24), p. 5861, 2020, doi: 10.3390/molecules25245861.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44996
M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,” J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi: 10.1063/5.0005078.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
LibreCat
| Files available
| DOI
| Download (ext.)
| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
M. Lass, R. Schade, T. Kühne, and C. 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), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.
LibreCat
| DOI
| Download (ext.)
| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.
LibreCat
| DOI
| Download (ext.)
| arXiv
2019 | Journal Article | LibreCat-ID: 16320
P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019.
LibreCat
| DOI
2019 | Dissertation | LibreCat-ID: 16327
P. Müller, 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.
LibreCat
| DOI
| Download (ext.)
2019 | Journal Article | LibreCat-ID: 13233
P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3575–3581, 2019.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13230
M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829, 2019, doi: 10.1021/acsami.9b02158.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44992
M. Brehm and M. Thomas, “Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT,” J. Chem. Theory Comput., vol. 15 (7), pp. 3901–3905, 2019, doi: 10.1021/acs.jctc.9b00512.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 44991
M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,” J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi: 10.1021/acs.jpcb.8b12082.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. 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., vol. 20, pp. 29591–29600, 2018, doi: 10.1039/C8CP04912B.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,” Faraday Discuss., vol. 206, pp. 219–245, 2018, doi: 10.1039/C7FD00166E.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,” Sci. Rep., vol. 8, p. 13626, 2018, doi: 10.1038/s41598-018-31935-z.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,” J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi: 10.1021/acs.jcim.8b00501.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,” J. Chem. Phys., vol. 148, p. 193802, 2018, doi: 10.1063/1.5010342.
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.
LibreCat
| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44983
M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,” J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi: 10.1021/acs.jpcb.7b06520.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,” J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi: 10.1021/acs.jpclett.7b01616.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44981
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,” Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi: 10.1021/acs.est.6b04981.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.,” Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi: 10.1007/978-3-319-47754-1_9.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),” Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi: 10.3390/polym9090445.
LibreCat
| DOI