Publications

2019

Journals

  • Le, K., Wang, Z., Wang, F., Wang, Q., Shao, Q., Murugadoss, V., Wu, S., Liu, W., Liu, J., Gao, Q., Guo, Z. (2019). Sandwich-like NiCo Layered Double Hydroxides/Reduced Graphene Oxide Nanocomposite Cathode for High Energy Density Asymmetric Supercapacitors Dalton Transactions https://doi.org/10.1039/c9dt00615j
  • Maganas, D., Kowalska, J.K., Noiijen, M., DeBeer, S., Neese, F. (2019). Comparison of Multireference Ab initio Wavefunction Methodologies for X-Ray Absorption Edges: A Case study on [Fe(II/III)Cl4]2-/1- molecules The Journal of Chemical Physics 150(10), 104106. https://doi.org/10.1063/1.5051613
  • Gabrysch, T., Muhler, M., Peng, B. (2019). The kinetics of glycerol hydrodeoxygenation to 1,2-propanediol over Cu/ZrO2 in the aqueous phase Applied Catalysis A: General 576, 47-53. https://doi.org/10.1016/j.apcata.2019.03.001
  • Feng, Z., Lin, Y., Tian, C., Hu, H., Su, D. (2019). Combined study of the ground and excited states in the transformation of nanodiamonds into carbon onions by electron energy-loss spectroscopy Scientific Reports 9, 3784. https://doi.org/10.1038/s41598-019-40529-2
  • Bordet, A., Landis, R., Lee, Y., Tonga, G., Asensio, J., Li, C., Fazzini, P.-F., Soulantica, K., Rotello, V., Chaudret, B. (2019). Water-Dispersible and Biocompatible Iron Carbide Nanoparticles with High Specific Absorption Rate ACS Nano https://doi.org/10.1021/acsnano.8b05671
  • Zwiener, L., Girgsdies, F., Brennecke, D., Teschner, D., Machoke, A.G.F., Schlögl, R., Frei, E. (2019). Evolution of zincian malachite synthesis by low temperature co-precipitation and its catalytic impact on the methanol synthesis Applied Catalysis B: Environmental https://doi.org/10.1016/j.apcatb.2019.02.023
  • Bhand, S., Landem D.N., Pereira, E., Gejji, S.P., Weyhermüller, T., Chakravarty, D., Puranik, V.G., Salunke-Gawali, S. (2019). Amphiphilic polypyridyl ruthenium complexes: Synthesis, Characterization and Aggregation studies Polyhedron https://doi.org/10.1016/j.poly.2019.02.035
  • Lee, S., Halder, A., Ferguson, G.A., Seifert, S., Winans, R.E., Teschner, D., Schlögl, R., Papaefthimiou, Greeley, J., Curtiss, L.A., Vajda, S. (2019). Subnanometer cobalt oxide clusters as selective low temperature oxidative dehydrogenation catalysts Nature Communications 10, 954. https://doi.org/10.1038/s41467-019-08819-5
  • Esteban, J., Warmeling, H., Vorholt, A.J. (2019). An Approach to Chemical Reaction Engineering and Process Intensification for the Lean Aqueous Hydroformylation Using a Jet Loop Reactor Chemie Ingenieur Technik https://doi.org/10.1002/cite.201800137
  • Lin, Z., Lin, B., Wang, Z., Chen, S., Wang, C., Dong, M., Gao, Q., Shao, Q., Ding, T., Liu, H., Guo, Z. (2019). Facile Preparation of 1T/2H‐Mo(S1‐xSex)2 Nanoparticles for Boosting Hydrogen Evolution Reaction ChemCatChem https://doi.org/10.1002/cctc.201900095
  • Rengshausen, S., Etscheidt, F., Großkurth, J., Luska, K.L., Bordet, A., Leitner, W. (2019). Catalytic Hydrogenolysis of Substituted Diaryl Ethers by Using Ruthenium Nanoparticles on an Acidic Supported Ionic Liquid Phase (Ru@SILP-SO3H) Synlett 30(04), 405-412. https://doi.org/10.1055/s-0037-1611678
  • Gehrke, S., Macchieraldo, R., Kirchner, B. (2019). Understanding the fluidity of condensed phase systems in terms of voids---Novel algorithm, implementation and application Physical Chemistry Chemical Physics 21, 4988-4997.  https://doi.org/10.1039/C8CP07120A
  • Frei, E., Gaur, A., Lichtenberg, H., Heine, C., Friedrich, M., Greiner, M., Lunkenbein, T., Grunwaldt, J.-D., Schlögl, R. (2019). Activating a Cu/ZnO:Al Catalyst – much more than Reduction: Decomposition, Self‐doping and Polymorphism ChemCatChem https://doi.org/10.1002/cctc.201900069
  • Götsch, T., Wering, E.-M., Klötzer, B., Schachinger, T., Kunze-Liebhäuser, J., Penner, S. (2019). An ultra-flexible modular high vacuum setup for thin film deposition Review of Scientific Instruments 90, 023902. https://doi.org/10.1063/1.5065786
  • Barclay, M., Bjornsson, R., Cipriani, M., Terfort, A., Fairbrother, D.H., Ingȯlfsson, O. (2019). The role of the dihedral angle and excited cation states in ionization and dissociation of mono-halogenated biphenyls; a combined experimental and theoretical coupled cluster study Physical Chemistry Chemical Physics 21, 4556-4567. https://doi.org/10.1039/c8cp07785a
  • Ray, P., Elfgen, R., Kirchner, B. (2019). Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study Physical Chemistry Chemical Physics 21, 4472-4486. https://doi.org/10.1039/c8cp07683a
  • Chen, H., Mondal, A., Wedi, P., van Gemmeren, M. (2019). Dual Ligand-Enabled Nondirected C–H Cyanation of Arenes ACS Catalysis 9, 1979-1984. https://doi.org/10.1021/acscatal.8b04639
  • Lang, L., Brabec, J., Saitow, M., Pittner, J., Neese, F., Demel, O. (2019). Perturbative triples correction to Domain-based Local Pair Natural Orbital variant of Mukherjee’s state specific coupled cluster method Physical Chemistry Chemical Physics 21, 5022-5038. https://doi.org/10.1039/c8cp03577f
  • Yu, M., Moon, G., Bill, E., Tüysüz (2019). Optimizing Ni-Fe Oxide Electrocatalysts for Oxygen Evolution Reaction by Using Hard Templating as a Toolbox ACS Applied Energy Materials 2(2), 1199-1209. https://doi.org/10.1021/acsaem.8b01769
  • Kuhlmann, R., Künnemann, K.U., Hinderink, L., Behr, A., Vorholt, A.J. (2019) CO2 based synthesis of various formamides in miniplant scale: a two-step process design ACS Sustainable Chemistry & Engineering 7(5), 4924-4931. https://doi.org/10.1021/acssuschemeng.8b05477
  • Dilla, M., Becerikli, A.E., Jakubowski, A., Schlögl, R., Ristig, S. (2019). Development of a Tubular Continuous Flow Reactor for the Investigation of Improved Gas-Solid Interaction in Photocatalytic CO2 Reduction on TiO2 Photochemical & Photobiological Science 18, 314-318. https://doi.org/10.1039/C8PP00518D
  • Jens, C.M., Scott, M., Liebergesell, B., Westhaus, C.G., Schäfer, P., Franciò, G., Leonhard, K., Leitner, W., Bardow, A. (2018). Rh-Catalyzed Hydrogenation of CO2 to Formic Acid in DMSO-based Reaction Media: Solved and Unsolved Challenges for Process Development Advanced Synthesis and Catalysis 361(2), 307-316. https://doi.org/10.1002/adsc.201801098 Front Cover
  • Yu, S., Schmohl, S., Liu, Z., Hoffmeyer, M., Schön, N., Hausen, F., Tempel, H., Kungl, H., Wiemhöfer, H.-D., Eichel, R.-A. (2019). Insights on Layered Hybrid Solid Electrolyte and Its Application in Long Lifespan High-Voltage All–Solid–State Lithium Battery Journal of Materials Chemistry A  7, 3882-3894. https://doi.org/10.1039/C8TA11259B
  • Thorhallsson, A.Th., Bjornsson, R. (2019). Computational Mechanistic Study of [MoFe3S4] Cubanes for Catalytic Reduction of Nitrogenase Substrates Inorganic Chemistry 58(3), 1886-1894. https://doi.org/10.1021/acs.inorgchem.8b02669
  • Millet, M.-M., Algara-Siller, G., Wrabetz, S., Mazheika, A., Girgsdies, F., Teschner, D., Seitz, F., Tarasiv, A., Levchenko, S.V., Schlögl, R., Frei, E. (2019). Ni single atom catalysts for CO2 activation Journal of the American Chemical Society 141(6), 2251-2461. https://doi.org/10.1021/jacs.8b11729
  • Götsch, T., Köpfle, N., Grünbacher, M., Bernardi, J., Carbomio, E.A., Haevecker, M., Knop-Gericke, A., Bekheet, M.F., Schlicker, L., Doran, A., Gurlo, A., Franz, A., Kloetzer, B., Penner, S. (2019). Crystallographic and Electronic Evolution of Lanthanum Strontium Ferrite (La0.6Sr0.4FeO3-d) Thin Film and Bulk Model Systems during Iron Exsolution Physical Chemistry Chemical Physics 21, 3781-3794. https://doi.org/10.1039/C8CP07743F
  • Chang, H-C., Mondal, B., Fang, H., Neese, F., Bill, E., Ye, S. (2019). EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes Journal of American Chemical Society 141(6), 2421-24341. https://doi.org/10.1021/jacs.8b11429
  • Sub Sim M., Ogata, H., Lubitz, W., Adkins, J.F., Sessions, A.L., Orphan, V.J., McGlynn, S.E. (2019). Role of APS reductase in biogeochemical sulfur isotope fractionation Nature Communications 10, 44. https://doi.org/10.1038/s41467-018-07878-4
  • Akhar, P., Lindorfer, D., Lingvay M., Pawlak, K., Zsiros, O., Siligardi, G., Jávorfi, T., Dorogi, M., Ughy, B., Garab, G., Renger, T., Haralampiev Lambrev, P. (2019). Anisotropic Circular Dichroism of Light-Harvesting Complex II in Oriented Lipid Bilayers: Theory Meets Experiment The Journal of Physical Chemistry B 123(5), 1090-1098. https://doi.org/10.1021/acs.jpcb.8b12474
  • Schuller, J.M., Birrell, J.A., Tanaka, H., Konuma, T., Wulfhorst, H., Cox, N., Schuller, S.K., Thiemann, J., Lubitz, W., Sétif, P., Ikegami, T., Engel, B.D., Kurisu, G., Nowaczyk, M.M. (2019). Structural adaptations of photosynthetic complex I enable ferredoxin-dependent electron transfer Science 363(6424), 257-260. https://doi.org/10.1126/science.aau3613
  • Qi, H., Teng, M., Liu, M., Liu, S., Li, J., Yu, H., Teng, C., Huang, Z., Liu, H., Shao, Q., Umar, A., Ding, T., Gao, Q., Guo, Z. (2019). Biomass-derived nitrogen-doped carbon quantum dots: highly selective fluorescent probe for detecting Fe3+ ions and tetracyclines Journal of Colloid and Interface Science 539, 332-341. https://doi.org/10.1016/j.jcis.2018.12.047
  • Faßbach, T.A., Vorholt, A.J., Leitner, W. (2019). The Telomerization of 1,3 Dienes – A Reaction Grows Up ChemCatChem 11(4), 1153-1166. https://doi.org/10.1002/cctc.201801821 Front Cover
  • Häusler, I., Kamachali, R.D., Hetaba, W., Skrotzki, B. (2019). Thickening of T1 Precipitates during Aging of a High Purity Al–4Cu–1Li–0.25Mn Alloy Materials 12(1), 30. https://doi.org/10.3390/ma12010030
  • Roy, L., Al-Afyouni, M.H., DeRosha, D.E., Mondal, B., DiMucci, I.M., Lancaster, K.M., Shearer, J., Bill, E., Brennessel, W.W., Neese, F., Ye, S., Holland, P.L. (2019). Reduction of CO2 by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate Chemical Science 10, 918-929. https://doi.org/10.1039/C8SC02599A
  • Velasco-Vélez, J.J., Jones, T.E., Streibel, V., Hävecker, M., Chuang, C.-H., Frevel, L., Plodinec, M., Centeno, A., Zurutuza, A., Wand, R., Arrigo, R., Mom, R., Hofmann, S., Schlögl, R., Knop-Gericke, A. (2019). Electrochemically active Ir NPs on graphene for OER in acidic aqueous electrolyte investigated by in situ and ex situ spectroscopies Surface Science 681, 1-8. https://doi.org/10.1016/j.susc.2018.10.021
  • Römelt, C., Weyhermüller, T., Wieghardt, K. (2019). Structural characteristics of redox-active pyridine-1,6-diimine complexes: Electronic structures and ligand oxidation levels Coordination Chemistry Reviews 380, 287-317. https://doi.org/10.1016/j.ccr.2018.09.018
  • Schlögl, R. (2019). Put the Sun in the Tank: Future Developments in Sustainable Energy Systems Angewandte Chemie International Edition 58(1), 343-348. https://doi.org/10.1002/anie.201808799
  • Velasco-Vélez, J.-J., Jones, T., Gao, D., Carbonio, E., Arrigo, R., Hsu, C.-J., Huang, Y.-C., Dong, C.-L., Chen, J.-M., Lee, J.-F., Strasser, P., Roldan Cuenya, B., Schlögl, R., Knop-Gericke, A., Chuang, C.-H. (2019). The role of the copper oxidation state in the electrocatalytic reduction of CO2 into valuable hydrocarbons ACS Sustainable Chemistry & Engineering 7(1), 1485-1492. https://doi.org/10.1021/acssuschemeng.8b05106
  • Wu, K.-H., Huang, X., Tahini, H., Kappen, P., Huang, R., Tan, X. Jang, L.-Y., Ding, Y., Smith,S., Qi, W., Gentle, I.R., Su, D.-S., Amal, R., W, D.-W. (2019). Oxygen Electrocatalysis at MnIII–Ox–C Hybrid Heterojunction: An Electronic Synergy or a Cooperative Catalysis? Applied Materials & Interfaces 11(1), 706-731. https://doi.org/10.1021/acsami.8b16325
  • Sterling, C.M., Bjornsson, R. (2019). A Multi-Step Explicit Solvation Protocol for Calculation of Redox Potentials Journal of Chemical Theory and Computation 15(1), 52-67. https://doi.org/10.1021/acs.jctc.8b00982
  • Wang, M., Römelt, C., Weyhermüller, T., Wieghardt, K. (2019). Coordination Modes, Oxidation, and Protonation Levels of 2,6-Pyridinediimine and 2,2′:6′,2′́-Terpyridine Ligands in New Complexes of Cobalt, Zirconium, and Ruthenium. An Experimental and Density Functional Theory Computational Study Inorganic Chemistry 58(1), 121-132. https://doi.org/10.1021/acs.inorgchem.8b01949
  • Ghiringhelli, F., Nattmann, L., Bognar, S., van Gemmeren, M. (2019). The Direct Conversion of α-Hydroxyketones to Alkynes The Journal of Organic Chemistry 84(2), 983-993. https://doi.org/10.1021/acs.joc.8b02941
  • Rodríguez-Maciá, P., Kertess, L., Burnik, J., Birrell, J.A., Hofmann, E., Lubitz, W., Happe, T., Rüdiger, O. (2019). His-ligation to the [4Fe-4S] sub-cluster tunes the catalytic of [FeFe] hydrogenase Journal of American Chemical Society 141, 472-481. https://doi.org/10.1021/jacs.8b11149
  • Gehrke, S., Reckien, W., Palazzo, I., Welton, T., Hollóczki, O. (2019). On the Carbene-like Reactions of Imidazolium Acetate Ionic Liquids. Can Theory and Experiments Agree? European Journal of Organic Chemistry 2019(2-3), 504-511. https://doi.org/10.1002/ejoc.201801050
  • Nalepa, A., Möbius, K., Plato, M., Lubitz, W., Savitsky, A. (2019). Nitroxide Spin Lables – Magnetic Parameters and Hydrogen-Bond Formation: A High-Field EPR and EDNMR Study Applied Magnetic Resonance 50(1-3), 1-16. https://doi.org/10.1007/s00723-018-1073-3
  • Rösler, T., Faβbach, T.A., Schrimpf, M., Vorholt, A.J., Leitner, W. (2019). Towards water-based recycling techniques: Methodologies for homogeneous catalyst recycling in liquid/liquid multiphase media and their implementation in continuous processes Industrial & Engineering Chemistry Research 58(7), 2421-2436. https://doi.org/10.1021/acs.iecr.8b04295
  • Stavretis, S.E., Cheng, Y., Daemen, L.L., Brown, C.M., Moseley, D.H., Bill, E., Atanasov, M., Ramirez-Cuesta, A.J., Neese, F., Xue, Z.-L. (2019). Probing Magnetic Excitations in a Co(II) Single‐Molecule Magnet by Inelastic Neutron Scattering European Journal of Inorganic Chemistry 2019(8), 1119-1127. https://doi.org/10.1002/ejic.201801088 Front Cover
  • Tesch, M.F., Bonke, S.A., Jones, T.E., Shaker, M.N., Xiao, J., Skorupska, K., Mom, R., Melder, J., Kurz, P., Knop-Gericke, A., Schlögl, R., Hocking, R., Simonov, A.N. (2019). Evolution of oxygen‐metal electron transfer and metal electronic states during Mn‐oxide catalyzed water oxidation revealed with in situ soft X‐ray spectroscopy Angewandte Chemie International Edition 131(11), 3464-3470. https://doi.org/10.1002/ange.201810825
  • Li, X., Teschner, D., Streibel, V., Lunkenbein, T., Masliuk, L., Fu, T., Wang, Y., Jones, T., Seitz, F., Girgsdies, F., Rosowski, F., Schlögl, R., Trunschke, A. (2019). How to control selectivity in alkane oxidation? Chemical Science 10(8), 2429-2443. https://doi.org/10.1039/c8sc04641g

Book chapters