Publications

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2022

Krüger, J.; Wölper, C.; Schulz, S., Role of group 13 metals in the electronic properties of L(X)M-substituted pnictinidenes. Organometallics 2022, 41, 3788-3793, https://doi.org/10.1021/acs.organomet.2c00515.

Kuß, D. A.; Hölscher, M.; Leitner, W., Combined computational and experimental investigation on the mechanism of CO2 hydrogenation to methanol with Mn-PNP-Pincer catalysts. ACS Catal. 2022, 12, 15310-15322, https://doi.org/10.1021/acscatal.2c04806.

Frömbgen, T.; Blasius, J.; Alizadeh, V.; Chaumont, A.; Brehm, M.; Kirchner, B., Cluster analysis in liquids: a novel tool in TRAVIS. J. Chem. Inf. Model. 2022, 62, 5634-5644, https://doi.org/10.1021/acs.jcim.2c01244.    

Kumar, A.; Lee, J.; Kim, M. G.; Debnath, B.; Liu, X. H.; Hwang, Y.; Wang, Y.; Shao, X. D.; Jadhav, A. R.; Liu, Y.; Tüysüz, H.; Lee, H., Efficient nitrate conversion to ammonia on f-block single-atom/metal oxide heterostructure via local electron-deficiency modulation. Acs Nano 2022, 16, 15297-15309, https://doi.org/10.1021/acsnano.2c06747.

Cutsail, G. E.; Banerjee, R.; Rice, D. B.; McCubbin Stepanic, O.; Lipscomb, J. D.; DeBeer, S., Determination of the iron(IV) local spin states of the Q intermediate of soluble methane monooxygenase by Kβ X-ray emission spectroscopy. J. Biol. Inorg. Chem. 2022, 27, 573-582, https://doi.org/10.1007/s00775-022-01953-4.

Deitermann, M.; Huang, Z.; Lechler, S.; Merko, M.; Muhler, M., Non-classical conversion of methanol to formaldehyde. Chem. Ing. Tech. 2022, 94, 1573-1590, https://doi.org/10.1002/cite.202200083.

Niemöller, H.; Blasius, J.; Hollóczki, O.; Kirchner, B., How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and α-amino amidines. J. Mol. Liq. 2022, 367, 120282, https://doi.org/10.1016/j.molliq.2022.120282.

Atanasov, M.; Spiller, N.; Neese, F., Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data. Phys. Chem. Chem. Phys.  2022, 24, 20760-20775, https://doi.org/10.1039/d2cp02975h.

Yu, M.; Weidenthaler, C.; Wang, Y.; Budiyanto, E.; Sahin, E. O.; Chen, M.; DeBeer, S.; Rüdiger, O.; Tüysüz, H., Surface boron modulation on cobalt oxide nanocrystals for electrochemical oxygen evolution reaction. Angew. Chem., Int. Ed. 2022, 61, e202211543, https://doi.org/10.1002/anie.202211543. German Edition: Angew. Chem. 2022, 134, e202211543, https://doi.org/10.1002/ange.202211543.

Stahl, B.; Bredow, T., Exploiting phase transitions in catalysis: adsorption of CO on doped VO2-polymorphs.  ChemPhysChem 2022, 23, e202200131, https://doi.org/10.1002/cphc.202200131.

Chugh, V.; Chatterjee, B.; Chang, W. C.; Cramer, H. H.; Hindemith, C.; Randel, H.; Weyhermüller, T.; Fares, C.; Werlé, C., An adaptive rhodium catalyst to control the hydrogenation network of nitroarenes. Angew. Chem., Int. Ed. 2022, 61, e202205515, https://doi.org/10.1002/anie.202205515. German Edition: Ein adaptiver Rhodiumkatalysator zur Steuerung des Hydrierungsnetzwerks von Nitroarenen, 2022, 134, e202205515, https://doi.org/10.1002/ange.202205515.

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. 2022, 2100293, https://doi.org/10.1002/adts.202100293.

Jütten, S.; Bredow, T., First-principles investigation of electronic properties and phase transition of Ti3O5. J. Phys. Chem. C 2022, 126, 7809-7817, https://doi.org/10.1021/acs.jpcc.2c00572.

Budiyanto, E.; Salamon, S.; Wang, Y.; Wende, H.; Tüysüz, H., Phase segregation in cobalt iron oxide nanowires toward enhanced oxygen evolution reaction activity. JACS Au 2022, 2, 697-710, https://doi.org/10.1021/jacsau.1c00561.

Moon, G. H.; Wang, Y.; Kim, S.; Budiyanto, E.; Tüysüz, H., Preparation of practical high-performance electrodes for acidic and alkaline media water electrolysis. ChemSusChem 2022, 15, e202102114, https://doi.org/10.1002/cssc.202102114.

Krüger, J.; Haak, J.; Wölper, C.; Cutsail, G. E.; Haberhauer, G.; Schulz, S., Single-electron oxidation of carbene-coordinated pnictinidenes–entry into heteroleptic radical cations and metalloid clusters. Inorg. Chem. 2022, 61, 5878-5884, https://doi.org/10.1021/acs.inorgchem.2c00249.

Bhattacharjee, S.; Isegawa, M.; Garcia-Ratés, M.; Neese, F.; Pantazis, D. A., Ionization energies and redox potentials of hydrated transition metal ions: evaluation of domain-based local pair natural orbital coupled cluster approaches. J. Chem. Theory Comput. 2022, 18, 1619-1632, https://doi.org/10.1021/acs.jctc.1c01267.

Krüger, J.; Wölper, C.; Auer, A.; Schulz, S., Formation and cleavage of a Sb–Sb double bond: from carbene-coordinated distibenes to stibinidenes. Eur. J. Inorg. Chem. 2022, e202100960, https://doi.org/10.1002/ejic.202100960.

Fortugno, P.; Musikhin, S.; Shi, X.; Wang, H.; Wiggers, H.; Schulz, C., Synthesis of freestanding few-layer graphene in microwave plasma: The role of oxygen. Carbon 2022, 186, 560-573, https://doi.org/10.1016/j.carbon.2021.10.047.

Joshi, H.; Hopf, A.; Losch, P.; Schmidt, W.; Schüth, F., Transient uptake measurements with a physisorption instrument: Trends in gas-phase diffusivities within mesoporous materials. Micropor. Mesopor. Mat. 2022, 330, 111627, https://doi.org/10.1016/j.micromeso.2021.111627.

Krüger, J.; Wölper, C.; Haberhauer, G.; Schulz, S., Switching from heteronuclear allyl cations to vinyl cations by using a chemical charge trap. Inorg. Chem. 2022, 61, 597-604, https://doi.org/10.1021/acs.inorgchem.1c03279.

Hammad, M.; Alkan, B.; Al-kamal, A. K.; Kim, C.; Ali, M. Y.; Angel, S.; Wiedemann, H. T. A.; Klippert, D.; Schmidt, T. C.; Kay, C. W. M.; Wiggers, H., Enhanced heterogeneous activation of peroxymonosulfate by Ruddlesden-Popper-type La2CoO4+δ nanoparticles for bisphenol A degradation. Chem. Eng. J. 2022, 429, 131447, https://doi.org/10.1016/j.cej.2021.131447.

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