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1259 Publications
2021 | Journal Article | LibreCat-ID: 45002
Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.
LibreCat
| DOI
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.
2021 | Journal Article | LibreCat-ID: 24566 | 
Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte
K. Engelkemeier, A. Sun, D. Voswinkel, O. Grydin, M. Schaper, W. Bremser, ChemElectroChem (2021) 2155–2168.
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K. Engelkemeier, A. Sun, D. Voswinkel, O. Grydin, M. Schaper, W. Bremser, ChemElectroChem (2021) 2155–2168.
2021 | Conference Paper | LibreCat-ID: 33545
Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht
J. Elsner, C. Tenberge, S. Fechner, in: S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, pp. 609–612.
LibreCat
J. Elsner, C. Tenberge, S. Fechner, in: S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, pp. 609–612.
2021 | Journal Article | LibreCat-ID: 41007
Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(ii) complexes
P. Dierks, A. Kruse, O.S. Bokareva, M.J. Al-Marri, J. Kalmbach, M. Baltrun, A. Neuba, R. Schoch, S. Hohloch, K. Heinze, M. Seitz, O. Kühn, S. Lochbrunner, M. Bauer, Chemical Communications 57 (2021) 6640–6643.
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P. Dierks, A. Kruse, O.S. Bokareva, M.J. Al-Marri, J. Kalmbach, M. Baltrun, A. Neuba, R. Schoch, S. Hohloch, K. Heinze, M. Seitz, O. Kühn, S. Lochbrunner, M. Bauer, Chemical Communications 57 (2021) 6640–6643.
2021 | Book Chapter | LibreCat-ID: 29936
Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing
A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.
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A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.
2021 | Journal Article | LibreCat-ID: 41001
Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes
F. Ziegler, H. Kraus, M.J. Benedikter, D. Wang, J.R. Bruckner, M. Nowakowski, K. Weißer, H. Solodenko, G. Schmitz, M. Bauer, N. Hansen, M.R. Buchmeiser, ACS Catalysis 11 (2021) 11570–11578.
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F. Ziegler, H. Kraus, M.J. Benedikter, D. Wang, J.R. Bruckner, M. Nowakowski, K. Weißer, H. Solodenko, G. Schmitz, M. Bauer, N. Hansen, M.R. Buchmeiser, ACS Catalysis 11 (2021) 11570–11578.
2021 | Journal Article | LibreCat-ID: 40999
Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes
P.K.R. Panyam, B. Atwi, F. Ziegler, W. Frey, M. Nowakowski, M. Bauer, M.R. Buchmeiser, Chemistry – A European Journal 27 (2021) 17220–17229.
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P.K.R. Panyam, B. Atwi, F. Ziegler, W. Frey, M. Nowakowski, M. Bauer, M.R. Buchmeiser, Chemistry – A European Journal 27 (2021) 17220–17229.
2021 | Journal Article | LibreCat-ID: 41009
Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations
S. Maier, S.P. Cronin, M.-A. Vu Dinh, Z. Li, M. Dyballa, M. Nowakowski, M. Bauer, D.P. Estes, Organometallics 40 (2021) 1751–1757.
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S. Maier, S.P. Cronin, M.-A. Vu Dinh, Z. Li, M. Dyballa, M. Nowakowski, M. Bauer, D.P. Estes, Organometallics 40 (2021) 1751–1757.
2021 | Journal Article | LibreCat-ID: 30216
Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad
M. Huber-Gedert, M. Nowakowski, A. Kertmen, L. Burkhardt, N. Lindner, R. Schoch, R. Herbst‐Irmer, A. Neuba, L. Schmitz, T. Choi, J. Kubicki, W. Gawelda, M. Bauer, Chemistry – A European Journal 27 (2021) 9905–9918.
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M. Huber-Gedert, M. Nowakowski, A. Kertmen, L. Burkhardt, N. Lindner, R. Schoch, R. Herbst‐Irmer, A. Neuba, L. Schmitz, T. Choi, J. Kubicki, W. Gawelda, M. Bauer, Chemistry – A European Journal 27 (2021) 9905–9918.
2020 | Journal Article | LibreCat-ID: 25301
Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations
B. Scherer, I.L. Kottenstedde, W. Bremser, F.-M. Matysik, Polymer Testing (2020).
LibreCat
| DOI
B. Scherer, I.L. Kottenstedde, W. Bremser, F.-M. Matysik, Polymer Testing (2020).
2020 | Journal Article | LibreCat-ID: 19679
“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
D. Ojha, T.D. Kühne, Molecules 25 (2020).
LibreCat
| DOI
D. Ojha, T.D. Kühne, Molecules 25 (2020).
2020 | Journal Article | LibreCat-ID: 19680
Disordered crystals from first principles II: Transport coefficients
T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
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T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
2020 | Journal Article | LibreCat-ID: 19681
Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis
M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
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M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
2020 | Journal Article | LibreCat-ID: 19823
Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films
A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
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A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
2020 | Journal Article | LibreCat-ID: 21239
Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon
S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.
LibreCat
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S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.
2020 | Journal Article | LibreCat-ID: 17375
Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
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J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
2020 | Journal Article | LibreCat-ID: 17379
On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020).
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S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020).
2020 | Journal Article | LibreCat-ID: 17381
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
LibreCat
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H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
2020 | Journal Article | LibreCat-ID: 17386
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
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T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
2020 | Journal Article | LibreCat-ID: 23599
GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials
V. Savikhin, H.-G. Steinrück, R.-Z. Liang, B.A. Collins, S.D. Oosterhout, P.M. Beaujuge, M.F. Toney, Journal of Applied Crystallography 53 (2020) 1108–1129.
LibreCat
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V. Savikhin, H.-G. Steinrück, R.-Z. Liang, B.A. Collins, S.D. Oosterhout, P.M. Beaujuge, M.F. Toney, Journal of Applied Crystallography 53 (2020) 1108–1129.