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Najafishirtari, S.; Ortega, K. F.; Douthwaite, M.; Pattisson, S.; Hutchings, G. J.; Bondue, C. J.; Tschulik, K.; Waffel, D.; Peng, B. X.; Deitermann, M.; Busser, G. W.; Muhler, M.; Behrens, M., A Perspective on Heterogeneous Catalysts for the Selective Oxidation of Alcohols. Chem. Eur. J. 2021, 27, 16809-16833,

Rath, T.; Deitermann, M.; Zhao, G. X.; Busser, G. W.; Jansen, H.; Schwiderowski, P.; Xia, W.; Muhler, M., Photocatalytic Deacon Reaction over SrTiO3. Chemphotochem 2021, 5, 521-525,

Alfarano, S. R.; Pezzotti, S.; Stein, C. J.; Lin, Z.; Sebastiani, F.; Funke, S.; Hoberg, C.; Kolling, I.; Ma, C. Y.; Mauelshagen, K.; Ockelmann, T.; Schwaab, G.; Fu, L.; Brubach, J.-B.; Roy, P.; Head-Gordon, M.; Tschulik, K.; Gaigeot, M.-P.; Havenith, M., Stripping away ion hydration shells in electrical double-layer formation: Water networks matter. Proc. Nat. Acad. Sci. 2021, 118, e2108568118,

Taherivardanjani, S.; Elfgen, R.; Reckien, W.; Suarez, E.; Perlt, E.; Kirchner, B., Benchmarking the computational costs and quality of vibrational spectra from ab initio simulations. Adv. Theory Simul. 2021, 2100293,

Spiller, N.; Björnsson, R.; DeBeer, S.; Neese, F., Carbon monoxide binding to the iron–molybdenum cofactor of nitrogenase: a detailed quantum mechanics/molecular mechanics investigation. Inorg. Chem. 2021, 60, 18031-18047,

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D., A joint venture of ab initio molecular dynamics, coupled cluster electronic structure methods, and liquid-state theory to compute accurate isotropic hyperfine constants of nitroxide probes in water. J. Chem. Theory Comput. 2021, 17, 6366-6386,

Izadi, S.; Han, J. W.; Salloum, S.; Wolff, U.; Schnatmann, L.; Asaithambi, A.; Matschy, S.; Schlörb, H.; Reith, H.; Perez, N.; Nielsch, K.; Schulz, S.; Mittendorff, M.; Schierning, G., Interface-dominated topological transport in nanograined bulk Bi2Te3. Small 2021, 17, 2103281,

Cramer, H. H.; Ye, S.; Neese, F.; Werlé, C.; Leitner, W., Cobalt-catalyzed hydrosilylation of carbon dioxide to the formic acid, formaldehyde, and methanol level - How to control the catalytic network? JACS Au 2021, 1, 2058-2069,

Dieckhöfer, S.; Medina, D.; Ruff, A.; Conzuelo, F.; Schuhmann, W., Pseudocapacitive redox polymers as battery materials: a proof-of-concept all-polymer aqueous battery. ChemElectroChem 2021, 8, 2308-2314,

Angel, S.; Schneider, F.; Apazeller, S.; Kaziur-Cegla, W.; Schmidt, T. C.; Schulz, C.; Wiggers, H., Spray-flame synthesis of LaMO3 (M = Mn, Fe, Co) perovskite nanomaterials: Effect of spray droplet size and esterification on particle size distribution. P. Combust. Inst. 2021, 38, 1279-1287,

Musikhin, S.; Talebi-Moghaddam, S.; Corbin, J.C. ;  Smallwood,G.J.; Schulz, C.; Daun, K.J., Crumpled few-layer graphene: connection between morphology and optical properties, Carbon 2021, 182, 677-690,

Kuß, D.A.; Hölscher, M.; Leitner, W., Hydrogenation of CO2 to methanol with Mn-PNP-Pincer complexes in the presence of Lewis acids: the formate resting state unleashed. ChemCatChem. 2021, 13, 3319-3323.

Schulz, C. E.Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F., Structure-spectroscopy correlations for intermediate Q of soluble methane monooxygenase: insights from QM/MM calculations. J. Am. Chem. Soc. 2021, 143, 6560-6577,

Stahl, B.; Bredow, T., Surfaces of VO2-polymorphs: structure, stability and the effect of doping. ChemPhysChem 2021, 22, 1018-1026,

Talebi-Moghaddam, S.; Robinson-Enebeli, S.; Musikhin, S.; Clavel, D. J.; Corbin, J. C.; Klinkova, A.; Smallwood, G. J.; Daun, K. J., Multiphoton induced photoluminescence during time-resolved laser-induced incandescence experiments on silver and gold nanoparticles. J. Appl. Phys. 2021, 129, 183107,

Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F., Converged structural and spectroscopic properties for refined QM/MM models of Azurin. Inorg. Chem. 2021, 60, 7399-7412,

Angel, S.; Tapia, J. D.; Gallego, J.; Hagemann, U.; Wiggers, H., Spray-flame synthesis of LaMnO3+δ nanoparticles for selective CO oxidation (SELOX). Energy & Fuels 2021, 35, 4367-4376,

Castillo, R. G.; Hahn, A. W.; Van Kuiken, B. E.; Henthorn, J. T.; McGale, J.; DeBeer, S., Probing physical oxidation state by resonant X-ray emission spectroscopy: applications to iron model complexes and nitrogenase. Angew. Chem., Int. Ed. 2021, 60, 10112-10121, German Edition: Angew. Chem. 2021, 133, 10200-10209,

Dieckhöfer, S.; Öhl, D.; Junqueira, J. R. C.; Quast, T.; Turek, T.; Schuhmann, W., Probing the local reaction environment during high turnover carbon dioxide reduction with Ag-based gas diffusion electrodes. Chem. Eur. J. 2021, 27, 5906-5912,

Krüger, J.; Wölper, C.; Schulz, S., From π-bonded gallapnictenes to nucleophilic, redox-active metal-coordinated pnictanides. Angew. Chem., Int. Ed., 2021, 60, 3572-3575, German Edition: Angew. Chem., 2021, 60, 3615-3618,

Rengshausen, S.; Van Stappen, C.; Levin, N.; Tricad, S.; Luska, K. L.; DeBeer, S.; Chaudret, B.; Bordet, A.; Leitner, W., Organometallic synthesis of bimetallic cobalt-rhodium nanoparticles in supported ionic liquid phases (CoxRh100-x@SILP) as catalysts for the selective hydrogenation of multifunctional aromatic substrates. Small 2021, 17, 2006683.

Salloum, S.; Bendt, G.; Heidelmann, M.; Loza, K.; Bayesteh, S.; Sepideh Izadi, M.; Kawulok, P.; He, R.; Schlörb, H.; Perez, N.; Reith, H.; Nielsch, K. ; Schierning, G.; Schulz, S., Influence of nanoparticle processing on the thermoelectric properties of (BixSb1−X)2Te3 ternary alloys. ChemOpen 2021, 10, 189-198, doi.org10.1002/open.202000257.

Yu, M.; Li, G.; Fu, C.; Liu, E.; Manna, K.; Budiyanto, E.; Yang, Q.; Felser, C.; Tüysüz, H., Tunable eg orbital occupancy in Heusler compounds for oxygen evolution reaction. Angew. Chem., Int. Ed. 2021, 60, 5800-5805, German Edition: Angew. Chem. 2021, 133, 5864-5869,


Nico Spiller, PhD Student in the Department of MolecularTheory and Spectroscopy (MPI für Kohlenforschung) under the supervision of Prof. F. Neese,…

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Julia Krüger, PhD Student at the Faculty of Inorganic Chemistry (Universität Duisburg-Essen) under the supervision of Prof. S. Schulz, and Hanna…

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Sarah Salloum, PhD Student at the Faculty of Inorganic Chemistry (Universität Duisburg-Essen) under the supervision of Prof. S. Schulz, successfully…

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