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184 Publications


2024 | Journal Article | LibreCat-ID: 51221
Charge transfer in superbase n-type doping of PCBM induced by deprotonation
C.-D. Dong, F. Bauch, Y. Hu, S. Schumacher, Physical Chemistry Chemical Physics 26 (2024) 4194–4199.
LibreCat | DOI
 

2024 | Journal Article | LibreCat-ID: 52541 LibreCat | DOI
 

2024 | Journal Article | LibreCat-ID: 52534
Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers
F. Bauch, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 128 (2024) 3525–3532.
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2024 | Journal Article | LibreCat-ID: 50726
Influences of Weld Nugget Shape and Material Gradient on the Shear Strength of Resistance Spot‐Welded Joints
L. Schuster, V. Olfert, O. Sherepenko, C. Fehrenbach, S. Song, D. Hein, G. Meschut, E. Biro, S. Münstermann, Steel Research International (2024).
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2023 | Journal Article | LibreCat-ID: 33947
Gathering a Euclidean Closed Chain of Robots in Linear Time and Improved Algorithms for Chain-Formation
J. Castenow, J. Harbig, D. Jung, T. Knollmann, F. Meyer auf der Heide, Theoretical Computer Science 939 (2023) 261–291.
LibreCat | DOI | arXiv
 

2023 | Journal Article | LibreCat-ID: 43391
Thermal conductivity of solid paraffins and several n-docosane compounds with graphite
A. Paul, E. Baumhögger, M.-O. Dewerth, I. Hami Dindar, G. Sonnenrein, J. Vrabec, Journal of Thermal Analysis and Calorimetry (2023).
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2023 | Journal Article | LibreCat-ID: 44857
Algorithms for the genome median under a restricted measure of rearrangement
H.O.M. Silva, D.P. Rubert, E. Araujo, E. Steffen, D. Doerr, F.V. Martinez, RAIRO - Operations Research 57 (2023) 1045–1058.
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2023 | Journal Article | LibreCat-ID: 45828
Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy
B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, G. Grundmeier, Molecules 28 (2023) 5109.
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2023 | Journal Article | LibreCat-ID: 45361 | OA
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
LibreCat | DOI | Download (ext.)
 

2023 | Journal Article | LibreCat-ID: 46480
UV-enhanced environmental charge compensation in near ambient pressure XPS
H. Müller, C. Weinberger, G. Grundmeier, M.T. de los Arcos de Pedro, Journal of Electron Spectroscopy and Related Phenomena 264 (2023).
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2023 | Journal Article | LibreCat-ID: 46542 LibreCat | DOI
 

2023 | Journal Article | LibreCat-ID: 46543
Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces
B.K. Pothineni, S. Kollmann, X. Li, G. Grundmeier, D.J. Erb, A. Keller, International Journal of Molecular Sciences 24 (2023).
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2023 | Journal Article | LibreCat-ID: 48167 LibreCat | DOI
 

2023 | Journal Article | LibreCat-ID: 48639
Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile
J. Kamer, D. Schleier, M. Donker, P. Hemberger, A. Bodi, J. Bouwman, Physical Chemistry Chemical Physics 25 (2023) 29070–29079.
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2023 | Journal Article | LibreCat-ID: 49356
Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing
S.L. Moffitt, C. Cao, M.F.A.M. Van Hest, L.T. Schelhas, H.-G. Steinrück, M.F. Toney, The Journal of Physical Chemistry C 127 (2023) 23099–23108.
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2023 | Journal Article | LibreCat-ID: 48946 LibreCat | DOI
 

2023 | Journal Article | LibreCat-ID: 50150
Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study
P. Müller, M. Meta, J.L. Meidner, M. Schwickert, J. Meyr, K. Schwickert, C. Kersten, C. Zimmer, S.J. Hammerschmidt, A. Frey, A. Lahu, S. de la Hoz-Rodríguez, L. Agost-Beltrán, S. Rodríguez, K. Diemer, W. Neumann, F.V. Gonzàlez, B. Engels, T. Schirmeister, International Journal of Molecular Sciences 24 (2023).
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2023 | Journal Article | LibreCat-ID: 46023
Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy
B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, G. Grundmeier, Molecules 28 (2023).
LibreCat | DOI
 

2023 | Journal Article | LibreCat-ID: 51357
Rotation r-graphs
E. Steffen, I.H. Wolf, Discrete Mathematics (2023).
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2023 | Journal Article | LibreCat-ID: 52345
Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby
W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer, S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808.
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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: 49608
Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes
L. Fritsch, Y. Vukadinovic, M. Lang, R. Naumann, M.-S. Bertrams, A. Kruse, R. Schoch, P. Müller, A. Neuba, P. Dierks, S. Lochbrunner, C. Kerzig, K. Heinze, M. Bauer, ChemPhotoChem (2023).
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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).
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: 40988
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. 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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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.
LibreCat | DOI
 

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.
LibreCat | DOI
 

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.
LibreCat | DOI
 

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.
LibreCat | DOI
 

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).
LibreCat | DOI
 

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.
LibreCat | DOI
 

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