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144 Publications
2024 | Journal Article | LibreCat-ID: 53474
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
LibreCat
| DOI
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
2023 | Journal Article | LibreCat-ID: 45013
Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
LibreCat
| DOI
M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
2023 | Journal Article | LibreCat-ID: 45012
A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures
E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.
LibreCat
| DOI
E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.
2023 | Journal Article | LibreCat-ID: 45011
Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.
LibreCat
| DOI
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.
2022 | Journal Article | LibreCat-ID: 33679
Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions
R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).
LibreCat
| DOI
R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).
2022 | Journal Article | LibreCat-ID: 33682
Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators
M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
LibreCat
| DOI
M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
2022 | Journal Article | LibreCat-ID: 33676
Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks
B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
LibreCat
| DOI
B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
2022 | Preprint | LibreCat-ID: 33678
On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.
A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
LibreCat
A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
2022 | Journal Article | LibreCat-ID: 33680
CENT2: Improved charge equilibration via neural network technique
E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).
LibreCat
| DOI
E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).
2022 | Journal Article | LibreCat-ID: 33686
Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers
A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112.
LibreCat
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A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112.
2022 | Journal Article | LibreCat-ID: 33689
Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells
M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
LibreCat
| DOI
M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
2022 | Journal Article | LibreCat-ID: 33690
Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?
J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
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| DOI
J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
2022 | Journal Article | LibreCat-ID: 33683
Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid
E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
LibreCat
| DOI
E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
2022 | Research Data | LibreCat-ID: 33688
Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.
LibreCat
| DOI
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.
2022 | Journal Article | LibreCat-ID: 33687
“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor
M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
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| DOI
M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
2022 | Journal Article | LibreCat-ID: 33691
Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
LibreCat
| DOI
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
2022 | Journal Article | LibreCat-ID: 33685 | 
The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).
LibreCat
| DOI
| Download (ext.)
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).
2022 | Journal Article | LibreCat-ID: 45007
Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations
Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
LibreCat
| DOI
Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
2022 | Journal Article | LibreCat-ID: 45010
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.
LibreCat
| DOI
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.
2022 | Journal Article | LibreCat-ID: 45008
Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.
LibreCat
| DOI
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.