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184 Publications


2023 | Journal Article | LibreCat-ID: 53078
A new dual matrix burner for one-dimensional investigation of aerosol flames
S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers, C. Schulz, Proceedings of the Combustion Institute 39 (2023) 909–918.
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2023 | Journal Article | LibreCat-ID: 36812
A new dual matrix burner for one-dimensional investigation of aerosol flames
S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers, C. Schulz, Proceedings of the Combustion Institute (2023).
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2023 | Journal Article | LibreCat-ID: 52344
Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes
F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023).
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2023 | Journal Article | LibreCat-ID: 48167 LibreCat | DOI
 

2022 | Journal Article | LibreCat-ID: 29843
A Discrete and Continuous Study of the Max-Chain-Formation Problem
J. Castenow, P. Kling, T. Knollmann, F. Meyer auf der Heide, Information and Computation (2022).
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2022 | Journal Article | LibreCat-ID: 30209
Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate
M. Hanke, N. Hansen, R. Chen, G. Grundmeier, K. Fahmy, A. Keller, International Journal of Molecular Sciences 23 (2022) 2817.
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2022 | Journal Article | LibreCat-ID: 32589
Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate
M. Hanke, N. Hansen, E. Tomm, G. Grundmeier, A. Keller, International Journal of Molecular Sciences 23 (2022) 8547.
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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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2022 | Journal Article | LibreCat-ID: 36810
Experimental and kinetic modeling study of the positive ions in premixed ethylene flames over a range of equivalence ratios
D.A. Knyazkov, A.V. Cherepanov, V.G. Kiselev, I.E. Gerasimov, T. Kasper, A.G. Shmakov, Proceedings of the Combustion Institute (2022).
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2022 | Journal Article | LibreCat-ID: 36811
Kinetic investigation of the ozone-assisted partial oxidation of fuel-rich natural gas mixtures at elevated pressure
D. Kaczmarek, C. Rudolph, B. Atakan, T. Kasper, Proceedings of the Combustion Institute (2022).
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2022 | Journal Article | LibreCat-ID: 36813
A combustion chemistry study of tetramethylethylene in a laminar premixed low-pressure hydrogen flame
T. Bierkandt, P. Hemberger, P. Oßwald, N. Gaiser, M. Hoener, D. Krüger, T. Kasper, M. Köhler, Proceedings of the Combustion Institute (2022).
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2022 | Journal Article | LibreCat-ID: 41208
Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation
S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Strübbe, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022).
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2022 | Journal Article | LibreCat-ID: 34700
Quantum generalizations of the polynomial hierarchy with applications to QMA(2)
S. Gharibian, M. Santha, J. Sikora, A. Sundaram, J. Yirka, Computational Complexity 31 (2022).
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2022 | Journal Article | LibreCat-ID: 40425
Microscopic Study of Molecular Double Doping
T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A 126 (2022) 2075–2081.
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2022 | Journal Article | LibreCat-ID: 30678
Apparatus for the measurement of the thermodynamic speed of sound of diethylene glycol and triethylene glycol
M.A. Javed, S. Vater, E. Baumhögger, T. Windmann, J. Vrabec, The Journal of Chemical Thermodynamics (2022).
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2022 | Journal Article | LibreCat-ID: 33255
Thermodynamic Properties for 1-Hexene – Measurements and Modeling
B. Betken, R. Beckmüller, M. Ali Javed, E. Baumhögger, R. Span, J. Vrabec, M. Thol, The Journal of Chemical Thermodynamics (2022).
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2022 | Journal Article | LibreCat-ID: 31543
Even Factors in Edge-Chromatic-Critical Graphs with a Small Number of Divalent Vertices
E. Steffen, I.H. Wolf, Graphs and Combinatorics 38 (2022).
LibreCat | DOI | arXiv
 

2022 | Journal Article | LibreCat-ID: 45847
A parameterized view on the complexity of dependence and independence logic
J. Kontinen, A. Meier, Y. Mahmood, Journal of Logic and Computation 32 (2022) 1624–1644.
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2022 | Journal Article | LibreCat-ID: 33684 | OA
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
LibreCat | DOI | Download (ext.)
 

2022 | Journal Article | LibreCat-ID: 40987
Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation
S. Schlicher, N. Prinz, J. Bürger, A. Omlor, C. Singer, M. Zobel, R. Schoch, J.K.N. Lindner, V. Schünemann, S. Kureti, M. Bauer, Catalysts 12 (2022).
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2022 | Journal Article | LibreCat-ID: 44231
Threshold photoelectron spectroscopy of trimethylborane and its pyrolysis products
D. Schleier, M. Gerlach, D. Schaffner, D.P. Mukhopadhyay, P. Hemberger, I. Fischer, Physical Chemistry Chemical Physics 25 (2022) 4511–4518.
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2022 | Journal Article | LibreCat-ID: 40988
Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation
S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Wendholt, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022).
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2021 | Journal Article | LibreCat-ID: 30208
Measurement and modelling solubility of amino acids and peptides in aqueous 2-propanol solutions
H.T. Do, P. Franke, S. Volpert, M. Klinksiek, M. Thome, C. Held, Physical Chemistry Chemical Physics 23 (2021) 10852–10863.
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2021 | Journal Article | LibreCat-ID: 30907
Exploiting Hardware-Based Data-Parallel and Multithreading Models for Smart Edge Computing in Reconfigurable FPGAs
A. Rodriguez, A. Otero, M. Platzner, E. De la Torre, IEEE Transactions on Computers (2021) 1–1.
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2021 | Journal Article | LibreCat-ID: 34042
Nowhere-zero 3-flows in toroidal graphs
J. Li, Y. Ma, Z. Miao, Y. Shi, W. Wang, C.-Q. Zhang, Journal of Combinatorial Theory, Series B 153 (2021) 61–80.
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2021 | Journal Article | LibreCat-ID: 33644
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
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2021 | Journal Article | LibreCat-ID: 33648
Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
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2021 | Journal Article | LibreCat-ID: 33651
Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials
S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
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2021 | Journal Article | LibreCat-ID: 37146
Collaborating with Virtual Assistants in Organizations: Analyzing Social Loafing Tendencies and Responsibility Attribution
S. Stieglitz, M. Mirbabaie, N.R.J. Möllmann, J. Rzyski, Information Systems Frontiers 24 (2021) 745–770.
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2021 | Journal Article | LibreCat-ID: 35687
Borane Catalyzed Redox Isomerization of 2‐Amino Chalcones: Hydride Abstraction or Hydride Migration?
R. Zhou, J. Paradies, European Journal of Organic Chemistry 2021 (2021) 6334–6339.
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2021 | Journal Article | LibreCat-ID: 40433
Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors
C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 125 (2021) 21824–21830.
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2021 | Journal Article | LibreCat-ID: 41324
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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2021 | Journal Article | LibreCat-ID: 41002
Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation
H.-H. Nguyen, Z. Li, T. Enenkel, J. Hildebrand, M. Bauer, M. Dyballa, D.P. Estes, The Journal of Physical Chemistry C 125 (2021) 14627–14635.
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2021 | Journal Article | LibreCat-ID: 41012
Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO) 3]+/0
M. Winkler, M. Schnierle, F. Ehrlich, K.-I. Mehnert, D. Hunger, A.M. Sheveleva, L. Burkhardt, M. Bauer, F. Tuna, M.R. Ringenberg, J. van Slageren, Inorganic Chemistry 60 (2021) 2856–2865.
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2021 | Journal Article | LibreCat-ID: 41326
Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium
K. Wojtaszek, W. Błachucki, K. Tyrała, M. Nowakowski, M. Zaja̧c, J. Stȩpień, P. Jagodziński, D. Banaś, W. Stańczyk, J. Czapla-Masztafiak, W.M. Kwiatek, J. Szlachetko, A. Wach, The Journal of Physical Chemistry A 125 (2021) 50–56.
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2021 | Journal Article | LibreCat-ID: 35326
Thermostable water reservoirs in the interlayer space of a sodium hectorite clay through the intercalation of γ-aminopropyl(dimethyl)ethoxysilane in toluene
W. Keil, K. Zhao, A. Oswald, W. Bremser, C. Schmidt, H. Hintze-Bruening, Physical Chemistry Chemical Physics 24 (2021) 477–487.
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2021 | Journal Article | LibreCat-ID: 29748
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.
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2021 | Journal Article | LibreCat-ID: 32240
Diffusion of the carbon dioxide–ethanol mixture in the extended critical region
R.S. Chatwell, G. Guevara-Carrion, Y. Gaponenko, V. Shevtsova, J. Vrabec, Physical Chemistry Chemical Physics 23 (2021) 3106–3115.
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2021 | Journal Article | LibreCat-ID: 53333
$L^1$ solutions to parabolic Keller-Segel systems involving arbitrary superlinear degradation
M. Winkler, ANNALI SCUOLA NORMALE SUPERIORE - CLASSE DI SCIENZE (2021) 141–172.
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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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2020 | Journal Article | LibreCat-ID: 32246
In silico investigation of Cu(In,Ga)Se2-based solar cells
H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T.D. Kühne, Physical Chemistry Chemical Physics 22 (2020) 26682–26701.
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2020 | Journal Article | LibreCat-ID: 34301
Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.
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2020 | Journal Article | LibreCat-ID: 32491
The effect of triphenyl phosphate inhibition on flame propagation over cast PMMA slabs
S.A. Trubachev, O.P. Korobeinichev, A.I. Karpov, A.A. Shaklein, R.K. Glaznev, M.B. Gonchikzhapov, A.A. Paletsky, A.G. Tereshchenko, A.G. Shmakov, A.S. Bespalova, H. Yuan, W. Xin, H. Weizhao, Proceedings of the Combustion Institute 38 (2020) 4635–4644.
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2020 | Journal Article | LibreCat-ID: 37949
Stereoselective Synthesis of a cis-Cedrane-8,9-diol as a Key Intermediate for an Amber Odorant
V. Stefanow, A. Grandane, M. Eh, J. Panten, A. Spannenberg, T. Werner, Organic Process Research and Development 25 (2020) 89–97.
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2020 | Journal Article | LibreCat-ID: 41018
Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores
P. Dierks, A. Päpcke, O.S. Bokareva, B. Altenburger, T. Reuter, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer, Inorganic Chemistry 59 (2020) 14746–14761.
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2020 | Journal Article | LibreCat-ID: 41019
Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer
J.P. Zobel, O.S. Bokareva, P. Zimmer, C. Wölper, M. Bauer, L. González, Inorganic Chemistry 59 (2020) 14666–14678.
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2020 | Journal Article | LibreCat-ID: 41029
Revealing Hot and Long-Lived Metastable Spin States in the Photoinduced Switching of Solvated Metallogrid Complexes with Femtosecond Optical and X-ray Spectroscopies
M.A. Naumova, A. Kalinko, J.W.L. Wong, M. Abdellah, H. Geng, E. Domenichini, J. Meng, S.A. Gutierrez, P.-A. Mante, W. Lin, P. Zalden, A. Galler, F. Lima, K. Kubicek, M. Biednov, A. Britz, S. Checchia, V. Kabanova, M. Wulff, J. Zimara, D. Schwarzer, S. Demeshko, V. Murzin, D. Gosztola, M. Jarenmark, J. Zhang, M. Bauer, M.L. Lawson Daku, W. Gawelda, D. Khakhulin, C. Bressler, F. Meyer, K. Zheng, S.E. Canton, The Journal of Physical Chemistry Letters 11 (2020) 2133–2141.
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2020 | Journal Article | LibreCat-ID: 41028
Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum
M.A. Naumova, A. Kalinko, J.W.L. Wong, S. Alvarez Gutierrez, J. Meng, M. Liang, M. Abdellah, H. Geng, W. Lin, K. Kubicek, M. Biednov, F. Lima, A. Galler, P. Zalden, S. Checchia, P.-A. Mante, J. Zimara, D. Schwarzer, S. Demeshko, V. Murzin, D. Gosztola, M. Jarenmark, J. Zhang, M. Bauer, M.L. Lawson Daku, D. Khakhulin, W. Gawelda, C. Bressler, F. Meyer, K. Zheng, S.E. Canton, The Journal of Chemical Physics 152 (2020).
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2020 | Journal Article | LibreCat-ID: 41328
Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions
M. Kirchhof, K. Gugeler, F.R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D.P. Estes, T. Sottmann, M.R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 39 (2020) 3131–3145.
LibreCat | DOI
 

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