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1263 Publications
2021 | Journal Article | LibreCat-ID: 45003
@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={10.1021/acs.jpca.0c10191}, journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45000
@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}, volume={17 (1)}, DOI={10.1021/acs.jctc.0c00655}, journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45002
@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}, volume={331}, DOI={10.1016/j.molliq.2021.115750}, journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }
LibreCat
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2021 | Journal Article | LibreCat-ID: 24566 | 
@article{Engelkemeier_Sun_Voswinkel_Grydin_Schaper_Bremser_2021, title={Zinc Anodizing: Structural Diversity of Anodic Zinc Oxide Controlled by the Type of Electrolyte}, DOI={10.1002/celc.202100216}, journal={ChemElectroChem}, publisher={Wiley}, author={Engelkemeier, Katja and Sun, Aijia and Voswinkel, Dietrich and Grydin, Olexandr and Schaper, Mirko and Bremser, Wolfgang}, year={2021}, pages={2155–2168} }
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2021 | Conference Paper | LibreCat-ID: 33545
@inproceedings{Elsner_Tenberge_Fechner_2021, title={Unterstützung des Modellierungsprozesses durch Analogiebildung im Sachunterricht}, volume={41}, booktitle={Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?}, author={Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}, editor={Habig, Sebastian}, year={2021}, pages={609–612} }
LibreCat
2021 | Journal Article | LibreCat-ID: 41007
@article{Dierks_Kruse_Bokareva_Al-Marri_Kalmbach_Baltrun_Neuba_Schoch_Hohloch_Heinze_et al._2021, title={Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(<scp>ii</scp>) complexes}, volume={57}, DOI={10.1039/d1cc01716k}, number={54}, journal={Chemical Communications}, publisher={Royal Society of Chemistry (RSC)}, author={Dierks, Philipp and Kruse, Ayla and Bokareva, Olga S. and Al-Marri, Mohammed J. and Kalmbach, Jens and Baltrun, Marc and Neuba, Adam and Schoch, Roland and Hohloch, Stephan and Heinze, Katja and et al.}, year={2021}, pages={6640–6643} }
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2021 | Book Chapter | LibreCat-ID: 29936
@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 41001
@article{Ziegler_Kraus_Benedikter_Wang_Bruckner_Nowakowski_Weißer_Solodenko_Schmitz_Bauer_et al._2021, title={Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes}, volume={11}, DOI={10.1021/acscatal.1c03057}, number={18}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Ziegler, Felix and Kraus, Hamzeh and Benedikter, Mathis J. and Wang, Dongren and Bruckner, Johanna R. and Nowakowski, Michał and Weißer, Kilian and Solodenko, Helena and Schmitz, Guido and Bauer, Matthias and et al.}, year={2021}, pages={11570–11578} }
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 40999
@article{Panyam_Atwi_Ziegler_Frey_Nowakowski_Bauer_Buchmeiser_2021, title={Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes}, volume={27}, DOI={10.1002/chem.202103099}, number={68}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Panyam, Pradeep K. R. and Atwi, Boshra and Ziegler, Felix and Frey, Wolfgang and Nowakowski, Michał and Bauer, Matthias and Buchmeiser, Michael R.}, year={2021}, pages={17220–17229} }
LibreCat
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2021 | Journal Article | LibreCat-ID: 41009
@article{Maier_Cronin_Vu Dinh_Li_Dyballa_Nowakowski_Bauer_Estes_2021, title={Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations}, volume={40}, DOI={10.1021/acs.organomet.1c00216}, number={11}, journal={Organometallics}, publisher={American Chemical Society (ACS)}, author={Maier, Sarah and Cronin, Steve P. and Vu Dinh, Manh-Anh and Li, Zheng and Dyballa, Michael and Nowakowski, Michał and Bauer, Matthias and Estes, Deven P.}, year={2021}, pages={1751–1757} }
LibreCat
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2021 | Journal Article | LibreCat-ID: 30216
@article{Huber-Gedert_Nowakowski_Kertmen_Burkhardt_Lindner_Schoch_Herbst‐Irmer_Neuba_Schmitz_Choi_et al._2021, title={Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}, volume={27}, DOI={10.1002/chem.202100766}, number={38}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and et al.}, year={2021}, pages={9905–9918} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 25301
@article{Scherer_Kottenstedde_Bremser_Matysik_2020, title={Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations}, DOI={10.1016/j.polymertesting.2020.106786}, number={106786}, journal={Polymer Testing}, author={Scherer, Beate and Kottenstedde, Ingo Leonard and Bremser, Wolfgang and Matysik, Frank-Michael}, year={2020} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 19679
@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 19680
@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 19681
@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 19823
@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21239
@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }
LibreCat
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2020 | Journal Article | LibreCat-ID: 17375
@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study}, volume={8}, DOI={10.1039/C9TC06837F}, journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17379
@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17381
@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K{\, Thomas D. and Sajadi, Mohsen}, year={2020} }
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