B

Buchhorn, Moritz ; Krewald, Vera (2024)
AOMadillo: a program for fitting angular overlap model parameters.
In: Journal of Computational Chemistry, 45 (2)
doi: 10.1002/jcc.27224
Artikel, Bibliographie

Buchhorn, Moritz ; Krewald, Vera (2023)
The π-interactions of ammonia ligands evaluated by ab initio ligand field theory.
In: Dalton Transactions
doi: 10.1039/D3DT00511A
Artikel, Bibliographie

Buchhorn, Moritz ; Deeth, Robert J. ; Krewald, Vera (2022)
Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
In: Chemistry – A European Journal, 2022
doi: 10.1002/chem.202103775
Artikel, Bibliographie

C

Choi, Ji Sik ; Fortunato, Guilherme V. ; Jung, Daniele C. ; Lourenco, Julio C. ; Lanza, Marcos R. V. ; Ledendecker, Marc (2024)
Catalyst durability in electrocatalytic H₂O₂ production: key factors and challenges.
In: Nanoscale Horizons, 9 (8)
doi: 10.1039/D4NH00109E
Artikel, Bibliographie

Chen, Furong ; Shen, Chen ; Zhu, Yi ; Liu, Yidan ; Zhou, Difan ; Huang, Lei ; Shi, Liyi ; Zhang, Hongbin ; Cao, Shixun ; Jia, Rongrong (2024)
Magnetic field enhanced surface reconstruction of Fe2P and the promotional effect in electrochemical oxygen evolution.
In: Applied Surface Science, 653
doi: 10.1016/j.apsusc.2024.159357
Artikel, Bibliographie

Chen, Guangbo ; Lu, Ruihu ; Li, Chenzhao ; Yu, Jianmin ; Li, Xiaodong ; Ni, Lingmei ; Zhang, Qi ; Zhu, Guangqi ; Liu, Shengwen ; Zhang, Jiaxu ; Kramm, Ulrike I. ; Zhao, Yan ; Wu, Gang ; Xie, Jian ; Feng, Xinliang (2023)
Hierarchically porous carbons with highly curved surfaces for hosting single metal FeN4 sites as outstanding oxygen reduction catalysts.
In: Advanced Materials, 35 (32)
doi: 10.1002/adma.202300907
Artikel, Bibliographie

D

Dirba, Imants ; Ablets, Yevhen ; Skokov, Konstantin P. ; Adabifiroozjaei, Esmaeil ; Molina‐Luna, Leopoldo ; Gutfleisch, Oliver (2023)
Bulk nanostructured silicide thermoelectric materials by reversible hydrogen absorption-desorption.
In: Small
doi: 10.1002/smll.202208098
Artikel, Bibliographie

Dürl, Marcel ; Sowa, Kevin ; Panthöfer, Martin ; Oefner, Niklas ; Stark, Danny ; Etzold, Bastian J. M. ; Möller, Angela (2023)
Insights into the role of defects in Fe2(MoO4)3 catalysts.
In: The Journal of Physical Chemistry C, 127 (14)
doi: 10.1021/acs.jpcc.3c01484
Artikel, Bibliographie

Dirba, Imants ; Chandra, Caroline Karina ; Ablets, Yevhen ; Kohout, Jaroslav ; Kmječ, Tomáš ; Kaman, Ondřej ; Gutfleisch, Oliver (2022)
Evaluation of Fe-nitrides, -borides and -carbides for enhanced magnetic fluid hyperthermia with experimental study of α′′-Fe16N2 and ε-Fe3N nanoparticles.
In: Journal of Physics D: Applied Physics, 56 (2)
doi: 10.1088/1361-6463/aca0a9
Artikel, Bibliographie

G

Gridin, Vladislav ; Segura-Salas, Nicole ; Saveleva, Viktoriia A. ; Theis, Pascal ; Haller, Steffen ; Ribeiro, Catarina C. ; Hofmann, Kathrin ; Stark, Robert ; Kramm, Ulrike I. (2024)
Enhancing the Stability of FeNC Catalysts in PEMFCs by Improved Purification.
In: ACS Catalysis, 14 (14)
doi: 10.1021/acscatal.4c02930
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2024)
FeN4 environments upon reduction: a computational analysis of spin states, spectroscopic properties, and active species.
In: JACS Au - an open access journal of the American Chemical Society
doi: 10.1021/jacsau.3c00714
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2021)
Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts.
In: Chemical Communications, 57
doi: 10.1039/D0CC06237E
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Proppe, Jonny ; Krewald, Vera (2020)
Calibration of Computational Mössbauer Spectroscopy to Unravel Active Sites in FeNC-Catalysts for the Oxygen Reduction Reaction.
In: International Journal of Quantum Chemistry
doi: 10.1002/qua.26394
Artikel, Bibliographie

H

Hoyer, Henrik ; Hess, Christian (2024)
Identifying active oxygen and copper species in Cu/CeO2 catalysts using Raman and UV–Vis modulation excitation spectroscopy.
In: The Journal of Physical Chemistry C
doi: 10.1021/acs.jpcc.4c05826
Artikel, Bibliographie

Haller, Steffen ; Chaby Ribeiro, Catarina de ; Reinauer, Felix ; Yadav, Sandeep ; Ni, Lingmei ; Stark, Robert W. ; Schneider, Jörg J. ; Kramm, Ulrike I. (2024)
Influence of Hydrophilicity on the Performance of Bifunctional Cobalt-Based Catalysts in Zn–Air Batteries.
In: ACS Applied Energy Materials, 7 (11)
doi: 10.1021/acsaem.4c00153
Artikel, Bibliographie

Herold, Dominik ; Brauser, Matthias ; Kind, Jonas ; Thiele, Christina M. (2024)
Evolution of a Combined UV/Vis and NMR Setup with Fixed Pathlengths for Mass‐limited Samples.
In: Chemistry – A European Journal
doi: 10.1002/chem.202304016
Artikel, Bibliographie

Heppe, Nils ; Gallenkamp, Charlotte ; Snitkoff-Sol, Rifael Z. ; Paul, Stephen D. ; Segura-Salas, Nicole ; Haak, Hendrik ; Moritz, Dominik C. ; Kaiser, Bernhard ; Jaegermann, Wolfram ; Potapkin, Vasily ; Jafari, Atefeh ; Schünemann, Volker ; Leupold, Olaf ; Elbaz, Lior ; Krewald, Vera ; Kramm, Ulrike I. (2024)
Applying nuclear forward scattering as in situ and operando tool for the characterization of FeN4 moieties in the hydrogen evolution reaction.
In: Journal of the American Chemical Society, 146 (18)
doi: 10.1021/jacs.4c00436
Artikel, Bibliographie

Hu, Kun ; Xie, Ruiwen ; Shen, Chen ; Peng, Hailong ; Liu, Huashan ; Zhang, Hongbin (2023)
High-throughput design of Co-based magnetic Heusler compounds.
In: Acta Materialia, 259
doi: 10.1016/j.actamat.2023.119255
Artikel, Bibliographie

Hock, Sebastian ; Lucas, Martin ; Kolle‐Görgen, Eva ; Mellin, Maximilian ; Hofmann, Jan P. ; Rose, Marcus (2023)
[Pd(2-pymo)2]n/Al2O3 as MOF single site catalyst for the selective hydrogenation of acetylene.
In: ChemCatChem, 15 (9)
doi: 10.1002/cctc.202201479
Artikel, Bibliographie

Hock, Sebastian ; Iser, Leonhard ; Lucas, Martin ; Rose, Marcus (2022)
Reaction kinetics of an industrial front‐end acetylene hydrogenation catalyst using the advanced TEMKIN reactor.
In: Chemie Ingenieur Technik, 94 (11)
doi: 10.1002/cite.202200021
Artikel, Bibliographie

Hock, Sebastian ; Reichel, Christina V. ; Zieschang, Anne-Marie ; Albert, Barbara ; Rose, Marcus (2021)
Metallic Iron Nanocatalysts for the Selective Acetylene Hydrogenation under Industrial Front-End Conditions.
In: ACS Sustainable Chemistry & Engineering, 9 (49)
doi: 10.1021/acssuschemeng.1c07455
Artikel, Bibliographie

I

Iwanov, Christian ; Hopp, Moritz Philipp ; Lorenz, Domenik ; Ballmann, Joachim ; Enders, Markus (2023)
Dioxygen activation and reduction by a soluble iron phthalocyanine.
In: Chemistry - A European Journal, 29 (70)
doi: 10.1002/chem.202302761
Artikel, Bibliographie

K

Kuhn, Carola ; Knapp, Anna ; Deutschmann, Max P. ; Spielmann, Jonas ; Tischer, Steffen ; Kramm, Ulrike I. ; Nirschl, Hermann ; Deutschmann, Olaf (2024)
Iron as recyclable metal fuel: unraveling oxidation behavior and cyclization effects through thermogravimetric analysis, wide‐angle x‐ray scattering and Mössbauer spectroscopy.
In: ChemSusChem, 17 (15)
doi: 10.1002/cssc.202400351
Artikel, Bibliographie

Kubíčková, Lenka ; Weber, Anna K. ; Panthöfer, Martin ; Calder, Stuart ; Möller, Angela (2024)
Cs₂Fe₂(MoO₄)₃─A Strongly Frustrated Magnet with Orbital Degrees of Freedom and Magnetocaloric Properties.
In: Chemistry of Materials, 36 (14)
doi: 10.1021/acs.chemmater.4c01262
Artikel, Bibliographie

Koschnick, Konrad ; Ferris, Alison M. ; Lill, Johannes ; Stark, Marcel ; Winkler, Nico ; Weinmann, Andreas ; Dreizler, Andreas ; Geyer, Dirk (2024)
Dual-track spectrometer design for 1D gas-phase Raman spectroscopy.
In: Optics Express, 32 (14)
doi: 10.1364/OE.523437
Artikel, Bibliographie

Kramm, Ulrike I. ; Elbaz, Lior (2023)
Modifying Fe-N interaction to boost catalytic performance.
In: Nature Catalysts, 6 (12)
doi: 10.1038/s41929-023-01080-6
Artikel, Bibliographie

Kolle-Görgen, Eva ; Fortunato, Guilherme ; Ledendecker, Marc (2022)
Catalyst Stability in Aqueous Electrochemistry.
In: Chemistry of Materials, 34 (23)
doi: 10.1021/acs.chemmater.2c02443
Artikel, Bibliographie

L

Legscha, Yannick L. ; Ibraj, Krenare ; Prechtl, Markus
Hrsg.: Brovelli, Dorothee ; Hoesli, Matthias ; Elderton, Melanie (2024)
Diversitätssensible Wissenschaftskommunikation - visuelles Storytelling zur Brennstoffzellentechnologie mit Role Models.
In: Gendersensibilisierung in der Ausbildung von Natur- und Techniklehrpersonen
Buchkapitel, Bibliographie

Legscha, Yannick ; Prechtl, Markus
Hrsg.: Vorst, Helena van (2023)
Wie lässt sich ein nachhaltiger Umgang mit Rohstoffen vermitteln? Vorstellung der didaktisch-empirischen Begleitforschung zu Iron, upgraded!
49. Jahrestagung der GDCP. Aachen (12.09.2022-15.09.2022)
Konferenzveröffentlichung, Bibliographie

M

Möbs, Martin ; Graubner, Tim ; Karttunen, Antti J. ; Kraus, Florian (2023)
[(μ₃‐F)(BrF₅)₃]⁻ – An Unprecedented Molecular Fluoridobromate(V) Anion in Cs[Br₃F₁₆].
In: Chemistry – A European Journal, 29 (49)
doi: 10.1002/chem.202301876
Artikel, Bibliographie

Macion, Alexander ; Schäfer, Rolf (2023)
Ionization potentials of metal clusters studied with a broad range, tunable vacuum ultraviolet light source.
In: Review of Scientific Instruments, 94 (6)
doi: 10.1063/5.0151238
Artikel, Bibliographie

Möbs, Martin ; Graubner, Tim ; Eklund, Kim ; Karttunen, Antti J. ; Kraus, Florian (2022)
Bromine Pentafluoride BrF₅, the Formation of [BrF₆]⁻ Salts, and the Stereochemical (In)activity of the Bromine Lone Pairs.
In: Chemistry – A European Journal, 28 (72)
doi: 10.1002/chem.202202466
Artikel, Bibliographie

N

Ni, Lingmei ; Davydova, Elena S. ; Singh, Ramesh K. ; Kolik-Shmuel, Lubov ; Dekel, Dario R. ; Kramm, Ulrike I. (2023)
Role of Fe in the hydrogen oxidation reaction in a NiFe-based catalyst: an in situ Mossbauer spectroscopic investigation.
In: Journal of Physics: Energy, 5 (3)
doi: 10.1088/2515-7655/acd661
Artikel, Bibliographie

Ni, Lingmei ; Gallenkamp, Charlotte ; Wagner, Stephan ; Bill, Eckhard ; Krewald, Vera ; Kramm, Ulrike I. (2022)
Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction.
In: Journal of the American Chemical Society, 144 (37)
doi: 10.1021/jacs.2c04865
Artikel, Bibliographie

Ni, Lingmei ; Theis, Pascal ; Paul, Stephen ; Stark, Robert W. ; Kramm, Ulrike I. (2021)
In situ 57Fe mössbauer study of a porphyrin based FeNC catalyst for ORR.
In: Electrochimica Acta, 395
doi: 10.1016/j.electacta.2021.139200
Artikel, Bibliographie

O

Oefner, Niklas ; Shuck, Christopher E. ; Schumacher, Leon ; Heck, Franziska ; Hofmann, Kathrin ; Schmidpeter, Jana ; Li, Weiqun ; Bahri, Mounib ; Mehdi, B. Layla ; Drochner, Alfons ; Albert, Barbara ; Hess, Christian ; Gogotsi, Yury ; Etzold, Bastian J. M. (2023)
MXene aerogel derived ultra-active vanadia catalyst for selective conversion of sustainable alcohols to base chemicals.
In: ACS Applied Materials & Interfaces, 15 (13)
doi: 10.1021/acsami.2c22720
Artikel, Bibliographie

Osten, Felix L. ; Panthöfer, Martin ; Ksenofontov, Vadim ; Möller, Angela (2022)
Site‐Preferences in the Mixed‐Valent Series FeMo1−nVnO4: Controlling the Formation of the α‐Polymorph and the Charge Localization.
In: Zeitschrift für anorganische und allgemeine Chemie, 648 (24)
doi: 10.1002/zaac.202200281
Artikel, Bibliographie

Oefner, Niklas ; Heck, Franziska ; Dürl, Marcel ; Schumacher, Leon ; Siddiqui, Humera Khatoon ; Kramm, Ulrike I. ; Hess, Christian ; Möller, Angela ; Albert, Barbara ; Etzold, Bastian J. M. (2021)
Activity, selectivity and initial degradation of iron molybdate in the oxidative dehydrogenation of ethanol.
In: ChemCatChem, 14 (4)
doi: 10.1002/cctc.202101219
Artikel, Bibliographie

P

Panthöfer, Martin ; Berinskat, Stefanie ; Predelli, Fabian ; Lemmens, Peter ; Möller, Angela (2024)
Confinement of magnetic solitons and edge states in a van der Waals material: FeOCl.
In: Physical Review Materials, 8 (4)
doi: 10.1103/PhysRevMaterials.8.044003
Artikel, Bibliographie

Prechtl, Markus ; Ibraj, Krenare ; Legscha, Yannick L. (2023)
Nachhaltigkeit frühzeitig im Spiralcurriculum des Chemieunterrichts verankern - ein Appell für die Stärkung des Kontextes kritische Metalle.
In: MNU Journal, 76 (6)
Artikel, Bibliographie

Prössl, Carolin ; Kübler, Markus ; Paul, Stephen ; Ni, Lingmei ; Kinkelin, Simon-Johannes ; Heppe, Nils ; Eberhardt, Klaus ; Geppert, Christopher ; Jaegermann, Wolfram ; Stark, Robert W. ; Bron, Michael ; Kramm, Ulrike I. (2022)
Impact of Ir modification on the durability of FeNC catalysts under start-up and shutdown cycle conditions.
In: Journal of Materials Chemistry A, 10 (11)
doi: 10.1039/D1TA04668C
Artikel, Bibliographie

R

Rivic, Filip (2024)
Einfluss der Größe und Zusammensetzung auf die dielektrischen und magnetischen Eigenschaften von reinen und dotierten Tetrelclustern. Molekularstrahlablenkexperimente in Kombination mit quantenchemischen Rechnungen.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00027799
Dissertation, Erstveröffentlichung, Verlagsversion

Rivic, Filip ; Schäfer, Rolf (2024)
Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dopant.
In: Physical Chemistry Chemical Physics, 26 (17)
doi: 10.1039/D4CP00890A
Artikel, Bibliographie

Riahi, Kalthoum ; Dirba, Imants ; Ablets, Yevhen ; Filatova, Alina ; Sultana, Shaik Najma ; Adabifiroozjaei, Esmaeil ; Molina-Luna, Leopoldo ; Nuber, Ulrike A. ; Gutfleisch, Oliver (2023)
Surfactant-driven optimization of iron-based nanoparticle synthesis: a study on magnetic hyperthermia and endothelial cell uptake.
In: Nanoscale Advances, 5 (21)
doi: 10.1039/D3NA00540B
Artikel, Bibliographie

Razpopov, Aleksandar ; Kaib, David A. S. ; Backes, Steffen ; Balents, Leon ; Wilson, Stephen D. ; Ferrari, Francesco ; Riedl, Kira ; Valentí, Roser (2023)
A j_eff = 1/2 Kitaev material on the triangular lattice: the case of NaRuO₂.
In: npj Quantum Materials, 8 (36)
doi: 10.1038/s41535-023-00567-6
Artikel, Bibliographie

S

Siddiqui, Humera Khatoon ; Waidha, Aamir Iqbal ; Kanbach, Sabine ; Palakkal, Jasnamol Pezhumkattil ; Haller, Steffen ; Yadav, Sandeep ; Kleinschmidt, Peter ; Schneider, Jörg J. ; Clemens, Oliver ; Alff, Lambert ; Kramm, Ulrike I. (2024)
Influence of B-site variation on the bifunctional performance of LaFeₓCo₁₋ₓO₃ for Zn-air battery.
In: Electrochimica Acta, (500)
doi: 10.1016/j.electacta.2024.144711
Artikel, Bibliographie

Schäfer, Sascha ; Heiles, Sven ; Schäfer, Rolf (2024)
On the dipole moment distribution of rigid symmetric rotors.
In: Journal of Chemical Physics, 161 (4)
doi: 10.1063/5.0217110
Artikel, Bibliographie

Schumacher, Leon ; Radtke, Mariusz ; Welzenbach, Jan ; Hess, Christian (2023)
Unraveling surface and bulk dynamics of iron(III) molybdate during oxidative dehydrogenation using operando and transient spectroscopies.
In: Communications Chemistry, 6
doi: 10.1038/s42004-023-01028-8
Artikel, Bibliographie

Schumacher, Leon ; Pfeiffer, Johannes ; Shen, Jun ; Gutmann, Torsten ; Breitzke, Hergen ; Buntkowsky, Gerd ; Hofmann, Kathrin ; Hess, Christian (2023)
Collaborative Mechanistic Effects between Vanadia and Titania during the Oxidative Dehydrogenation of Propane Investigated by Operando and Transient Spectroscopies.
In: ACS Catalysis, 13 (12)
doi: 10.1021/acscatal.3c01404
Artikel, Bibliographie

Schultheis, Stefan E. ; Herold, Felix ; Koh, Ezra ; Oefner, Niklas ; Hungsberg, Maximilian ; Drochner, Alfons ; Etzold, Bastian J. M. (2023)
Iron supported on beaded carbon black as active, selective and stable catalyst for direct CO2 to olefin conversion.
In: Catalysis Communications, 175
doi: 10.1016/j.catcom.2023.106622
Artikel, Bibliographie

Shen, Chen ; Samathrakis, Ilias ; Hu, Kun ; Singh, Harish K. ; Fortunato, Nuno ; Liu, Huashan ; Gutfleisch, Oliver ; Zhang, Hongbin (2022)
Thermodynamical and topological properties of metastable Fe3Sn.
In: npj Computational Materials, 8 (248)
doi: 10.1038/s41524-022-00917-1
Artikel, Bibliographie

Schumacher, Leon ; Weyel, Jakob ; Hess, Christian (2022)
Unraveling the Active Vanadium Sites and Adsorbate Dynamics in VOx/CeO2 Oxidation Catalysts Using Transient IR Spectroscopy.
In: Journal of the American Chemical Society, 144 (32)
doi: 10.1021/jacs.2c06303
Artikel, Bibliographie

W

Weber, Anna K. ; Denisova, Ksenia ; Lemmens, Peter ; Möller, Angela (2023)
Configuration of the dimolybdate in salt inclusion type of compounds, Cs2Mo2O7 ⋅ CsX (X=Cl, Br, and I).
In: Zeitschrift für anorganische und allgemeine Chemie : ZAAC = Journal of inorganic and general chemistry, 649 (24)
doi: 10.1002/zaac.202300199
Artikel, Bibliographie

Weber, Anna K. ; Panthöfer, Martin ; Möller, Angela (2022)
Reactivity of FeMoO4 in CsCl Fluxes and Formation of the Salt-Inclusion Type of Compounds.
In: Inorganic Chemistry, 61 (26)
doi: 10.1021/acs.inorgchem.2c01195
Artikel, Bibliographie

Z

Zhang, Shifan ; Schuster, Jürgen ; Frühauf-Wyllie, Hanna ; Arat, Serkan ; Yadav, Sandeep ; Schneider, Jörg J. ; Stöckl, Markus ; Ukrainczyk, Neven ; Koenders, Eddie (2022)
Conductive Geopolymers as Low-Cost Electrode Materials for Microbial Fuel Cells.
In: ACS Omega, 6 (43)
doi: 10.1021/acsomega.1c03805
Artikel, Bibliographie