Publikationen / Publications

2016

Journals

  • Krewald, V., Pantazis, D.A. (2016). Understanding and tuning the properties of redox-accumulating manganese helicates Dalton Transactions 45(47), 18900-18908. https://doi.org/10.1039/c6dt02800d
  • Biswas, S., Das, S., Gupta, T., Singh, S.K., Pissas, M., Rajaraman, G., Chandrasekhar, V. (2016). Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes Chemistry-A European Journal 22(51), 18532-18550. https://doi.org/10.1002/chem.201603640
  • Burton, K.M.E., Pantazis, D.A., Belli, R.G., McDonald, R., Rosenberg, L. (2016). Alkene Insertions into a Ru-PR2 Bond Organometallics 35(23), 3970-3980. https://doi.org/10.1021/acs.organomet.6b00757
  • Christoforidis, K.C., Pantazis, D.A., Bonilla, L.L., Bletsa, E., Louloudi, M., Deligiannakis, Y. (2016). Axial ligand effect on the catalytic activity of biomimetic Fe-porphyrin catalyst: An experimental and DFT study Journal of Catalysis 344, 768-777. https://doi.org/10.1016/j.jcat.2016.08.013
  • Pavlovic, Z., Ranjan, C., Gao, Q., van Gastel, M., Schlögl, R. (2016). Probing the Structure of a Water-Oxidizing Anodic Iridium Oxide Catalyst using Raman Spectroscopy ACS Catalysis 6(12), 8098-8105. https://doi.org/10.1021/acscatal.6b02343
  • Van Kuiken, B.E., Hahn, A.W., Maganas, D., DeBeer, S. (2016). Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering Inorganic Chemistry 55(21), 11497-11501. https://doi.org/10.1021/acs.inorgchem.6b02053
  • Lukina, E.A., Popov, A.A., Uvarov, M.N., Suturina, E.A., Reijerse, E.J., Kulik, L.V. (2016). Light-induced charge separation in a P3HT/PC70BM composite as studied by out-of-phase electron spin echo spectroscopy Physical Chemistry Chemical Physics 18(41), 28585-28593. https://doi.org/10.1039/c6cp05389k
  • Ogata, H., Lubitz, W., Higuchi, Y. (2016). Structure and function of [NiFe] hydrogenases Journal of Biochemistry 160(5), 251-258. https://doi.org/10.1093/jb/mvw048
  • Kubas, A., Berger, D., Oberhofer, H., Maganas, D., Reuter, K., Neese, F. (2016). Surface Adsorption Energetics Studied with "Gold Standard" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110) Journal of Physical Chemistry Letters 7(20), 4207-4212. https://doi.org/10.1021/acs.jpclett.6b01845
  • Ding, Y.X., Zhang, L.Y., Wu, K.H., Feng, Z.B., Shi, W., Gao, Q., Zhang, B.S., Su, D.S. (2016). The influence of carbon surface chemistry on supported palladium nanoparticles in heterogeneous reactions Journal of Colloid and Interface Science 480, 175-183. https://doi.org/10.1016/j.jcis.2016.07.018
  • Galván, C.A., Schumann, J., Behrens, M., Fierro, J.L.G., Schlögl, R., Frei, E. (2016). Reverse water-gas shift reaction at the Cu/ZnO interface: Influence of the Cu/Zn ratio on structure-activity correlations Applied Catalysis B - Environmental 195, 104-111. https://doi.org/10.1016/j.apcatb.2016.05.007
  • Delmonde, M.V.F., Sallum, L.F., Perini, N., Gonzalez, E.R., Schlögl, R., Varela, H. (2016). Electrocatalytic Efficiency of the Oxidation of Small Organic Molecules under Oscillatory Regime Journal of Physical Chemistry C 120(39), 22365-22374. https://doi.org/10.1021/acs.jpcc.6b06692
  • Lunkenbein, T., Girgsdies, F., Kandemir, T., Thomas, N., Behrens, M., Schlögl, R., Frei, E. (2016). Bridging the Time Gap: A Copper/Zinc Oxide/Aluminum Oxide Catalyst for Methanol Synthesis Studied under Industrially Relevant Conditions and Time Scales Angewandte Chemie International Edition 55(41), 12708-12712. https://doi.org/10.1002/anie.201603368
  • Kowalska, J.K., Lima, F.A., Pollock, C.J., Rees, J.A., DeBeer, S. (2016). A Practical Guide to High-resolution X-ray Spectroscopic Measurements and their Applications in Bioinorganic Chemistry Israel Journal of Chemistry 56(9-10), 803-815. https://doi.org/10.1002/ijch.201600037
  • Birrell, J.A., Wrede, K., Pawlak, K., Rodríguez-Maciá, P., Rüdiger, O., Reijerse, E.J., Lubitz, W. (2016). Artificial Maturation of the Highly Active Heterodimeric [FeFe] Hydrogenase from Desulfovibrio desulfuricans ATCC 7757 Israel Journal of Chemistry 56(9-10), 852-863. https://doi.org/10.1002/ijch.201600035
  • Schneider, W.B., Bistoni, G., Sparta, M., Saitow, M., Riplinger, C., Auer, A.A., Neese, F. (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework Journal of Chemical Theory and Computation 12(10), 4778-4792. https://doi.org/10.1021/acs.jctc.6b00523
  • Keller, K., Zalibera, M., Qi, M., Koch, V., Wegner, J., Hintz, H., Godt, A., Jeschke, G., Savitsky, A., Yulikov, M. (2016). EPR characterization of Mn(II) complexes for distance determination with pulsed dipolar spectroscopy Physical Chemistry Chemical Physics 18(36), 25120-25135. https://doi.org/10.1039/c6cp04884f
  • Mukhopadhyay, S., Gärtner, W., Cahen, D., Pecht, I., Sheves, M. (2016). Electron transport via a soluble photochromic photoreceptor Physical Chemistry Chemical Physics 18(36), 25671-25675 https://doi.org/10.1039/c6cp05011e
  • Bellows, S.M., Arnet, N.A., Gurubasavaraj, P.M., Brennessel, W.W., Bill, E., Cundari, T.R., Holland, P.L. (2016). The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex Journal of the American Chemical Society 138(37), 12112-12123. https://doi.org/10.1021/jacs.6b04654
  • Chu, W.Y., Gilbert-Wilson, R., Rauchfuss, T.B., van Gastel, M., Neese, F. (2016). Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis Organometallics 35(17), 2900-2914. https://doi.org/10.1021/acs.organomet.6b00457
  • Kutin, Y., Srinivas, V., Fritz, M., Kositzki, R., Shafaat, H.S., Birrell, J., Bill, E., Haumann, M., Lubitz, W., Högbom, M., Griese, J.J., Cox, N. (2016). Divergent assembly mechanisms of the manganese/iron cofactors in R2lox and R2c proteins Journal of Inorganic Biochemistry 162, 164-177. https://doi.org/10.1016/j.jinorgbio.2016.04.019
  • Anton, J., Nebel, J., Göbel, C., Gabrysch, T., Song, H.Q., Froese, C., Ruland, H., Muhler, M., Kaluza, S. (2016). CO Hydrogenation to Higher Alcohols over Cu-Co-Based Catalysts Derived from Hydrotalcite-Type Precursors Topics in Catalysis 59(15-16), 1361-1370. https://doi.org/10.1007/s11244-016-0663-2
  • Soma, S., Van Stappen, C., Kiss, M., Szilagyi, R.K., Lehnert, N., Fujisawa, K. (2016). Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure Journal of Biological Inorganic Chemistry 21(5-6), 757-775. https://doi.org/10.1007/s00775-016-1366-7
  • Rees, J.A., Wandzilak, A., Maganas, D., Wurster, N.I.C., Hugenbruch, S., Kowalska, J.K., Pollock, C.J., Lima, F.A., Finkelstein, K.D., DeBeer, S. (2016). Experimental and theoretical correlations between vanadium K-edge X-ray absorption and Kß emission spectra Journal of Biological Inorganic Chemistry 21(5-6), 793-805. https://doi.org/10.1007/s00775-016-1358-7 
  • Gehrke, S., Hollóczki, O. (2016). A molecular mechanical model for N-heterocyclic carbenes Physical Chemistry Chemical Physics 18(32), 22070-22080. https://doi.org/10.1039/c6cp02624a Inside Back Cover
  • Dittmer, A., Menze, J., Mei, B., Strunk, J., Luftman, H.S., Gutkowski, R., Wachs, I.E., Schuhmann, W., Muhler, M. (2016). Surface Structure and Photocatalytic Properties of Bi2WO6 Nanoplatelets Modified by Molybdena Islands from Chemical Vapor Deposition Journal of Chemical Physics 120(32), 18191-18200. https://doi.org/10.1021/acs.jpcc.6b07007
  • Mirmohades, M., Adamska-Venkatesh, A., Sommer, C., Reijerse, E., Lomoth, R., Lubitz, W., Hammarström, L. (2016). Following [FeFe] Hydrogenase Active Site Intermediates by Time-Resolved Mid-IR Spectroscopy Journal of Physical Chemistry Letters 7(16), 3290-3293. https://doi.org/10.1021/acs.jpclett.6b01316
  • Birrell, J.A., Laurich, C., Reijerse, E.J., Ogata, H., Lubitz, W. (2016). Importance of Hydrogen Bonding in Fine Tuning the [2Fe-2S] Cluster Redox Potential of HydC from Thermotoga maritima Biochemistry 55(31), 4344-4355. https://doi.org/10.1021/acs.biochem.6b00341
  • Sivalingam, K., Krupička, M., Auer, A.A., Neese, F. (2016). Comparison of fully internally and strongly contracted multireference configuration interaction procedures Journal of Chemical Physics 145(5), 54104. https://doi.org/10.1063/1.4959029
  • Strunk, J., Hofmann, J.P. (2016). „Physical Chemistry of Solar Fuels Catalysis” - An Event for Early Career Researchers at the Max-Planck-Institute for Chemical Energy Conversion ACS Energy Letters 1(2), 353-355. https://doi.org/10.1021/acsenergylett.6b00181
  • Rebolini, E., Izsák, R., Reine, S.S., Helgaker, T., Pedersen, T.B. (2016). Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method Journal of Chemical Theory and Computation 12(8), 3514-3522. https://doi.org/10.1021/acs.jctc.6b00074
  • Velasco-Vélez, J.J., Davaasuren, B., Scherzer, M., Cap, S., Willinger, M., Guo, J.H., Schlögl, R., Knop-Gericke, A. (2016). Exploring the incorporation of nitrogen in titanium and its influence on the electrochemical corrosion resistance in acidic media Surface Science 650, 272-278. https://doi.org/10.1016/j.susc.2016.01.007
  • Tamanaha, E., Zhang, B., Guo, Y.S., Chang, W.C., Barr, E.W., Xing, G., Clair, St. J., Ye, S., Neese, F., Bollinger Jr., M., Krebs, C. (2016). Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase Journal of the American Chemical Society 138(28), 8862-8874. https://doi.org/10.1021/jacs.6b04065
  • Gaggioli, C.A., Ciancaleoni, G., Zuccaccia, D., Bistoni, G., Belpassi, L., Tarantelli, F., Belanzoni, P. (2016). Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect Organometallics 35(13), 2275-2285. https://doi.org/10.1021/acs.organomet.6b00346
  • Johnson, B., Ranjan, C., Greiner, M., Arrigo, R., Schuster, M.E., Höpfner, B., Gorgoi, M., Lauermann, I., Willinger, M., Knop-Gericke, A., Schlögl, R. (2016). Characterization of Platinum and Iridium Oxyhydrate Surface Layers from Platinum and Iridium Foils ChemSusChem 9(13), 1634-1646. https://doi.org/10.1002/cssc.201600143
  • Milić, J., Zalibera, M., Pochorovski, I., Trapp, N., Nomrowski, J., Neshchadin, D., Ruhlmann, L., Boudon, C., Wenger, O.S., Savitsky, A., Lubitz, W., Gescheidt, G., Diederich, F. (2016). Paramagnetic Molecular Grippers: The Elements of Six-State Redox Switches Journal of Physical Chemistry Letters 7(13), 2470-2477. https://doi.org/10.1021/acs.jpclett.6b01094
  • Shah, R., Pathak, G., Drepper, T., Gärtner, W. (2016). Selective Photoreceptor Gene Knock-out Reveals a Regulatory Role for the Growth Behavior of Pseudomonas syringae Photochemistry and Photobiology 92(4), 571-578. https://doi.org/10.1111/php.12610
  • Bhunya, S., Roy, L., Paul, A. (2016). Mechanistic Details of Ru-Bis(pyridyl)borate Complex Catalyzed Dehydrogenation of Ammonia-Borane: Role of the Pendant Boron Ligand in Catalysis ACS Catalysis 6(7), 4068-4080. https://doi.org/10.1021/acscatal.5b02616
  • Möbius, K., Savitsky, A., Lubitz, W., Plato, M. (2016). Möbius-Hückel Topology Switching in Expanded Porphyrins: EPR, ENDOR, and DFT Studies of Doublet and Triplet Open-Shell Systems Applied Magnetic Resonance 47(7), 757-780. https://doi.org/10.1007/s00723-016-0789-1
  • Rokhsana, D., Large, T.A.G., Dienst, M.C., Retegan, M., Neese, F. (2016). A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase Journal of Biological Inorganic Chemistry 21(4), 491-499. https://doi.org/10.1007/s00775-016-1359-6
  • Kupper, C., Rees, J.A., Dechert, S., DeBeer, S., Meyer, F. (2016). Complete Series of {FeNO}8, {FeNO}7, and {FeNO}6 Complexes Stabilized by a Tetracarbene Macrocycle Journal of the American Chemical Society 138(25), 7888-7898. https://doi.org/10.1021/jacs.6b00584
  • Böhm, K.H., Auer, A.A., Espig, M. (2016). Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format Journal of Chemical Physics 144(24), 244102. https://doi.org/10.1063/1.4953665
  • Velasco-Vélez, J.J., Pfeifer, V., Hävecker, M., Wang, R., Centeno, A., Zurutuza, A., Algara-Siller, G., Stotz, E., Skorupska, K., Teschner, D., Kube, P., Braeuninger-Weimer, P., Hofmann, S., Schlögl, R., Knop-Gericke, A. (2016). Atmospheric pressure X-ray photoelectron spectroscopy apparatus: Bridging the pressure gap Review of Scientific Instruments 87(5), 53121. https://doi.org/10.1063/1.4951724
  • Slavov, C., Schrameyer, V., Reus, M., Ralph, P.J., Hill, R., Büchel, C., Larkum, A.W.D., Holzwarth, A.R. (2016). “Super-quenching” state protects Symbiodinium from thermal stress - Implications for coral bleaching Biochimica et Biophysica Acta (BBA) - Bioenergetics 1857(6), 840-847. https://doi.org/10.1016/j.bbabio.2016.02.002
  • Albarracín, V.H., Kraiselburd, I., Bamann, C., Wood, P.G., Bamberg, E., Farias, M.E., Gärtner, W. (2016). Functional Green-Tuned Proteorhodopsin from Modern Stromatolites, PLOS ONE 11(5), e0154962. https://doi.org/10.1371/journal.pone.0154962
  • Wang, M., Weyhermüller, T., Bill, E., Ye, S., Wieghardt, K. (2016). Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2'-Bipyridines and 2,2':6,2''-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study Inorganic Chemistry 55(10), 5019-5036. https://doi.org/10.1021/acs.inorgchem.6b00609
  • Kowalska, J.K., Hahn, A.W., Albers, A., Schiewer, C.E., Bjornsson, R., Lima, F.A., Meyer, F., DeBeer, S. (2016). X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters Inorganic Chemistry 55(9), 4485-4497. https://doi.org/10.1021/acs.inorgchem.6b00295
  • Isegawa, M., Neese, F., Pantazis, D.A. (2016). Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches Journal of Chemical Theory and Computation 12(5), 2272-2284. https://doi.org/10.1021/acs.jctc.6b00252
  • Hugenbruch, S., Shafaat, H.S., Krämer, T., Delgado-Jaime, M.U., Weber, K., Neese, F., Lubitz, W., DeBeer, S. (2016). In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes Physical Chemistry Chemical Physics 18(16), 10688-10699. https://doi.org/10.1039/c5cp07293j Inside Front Cover
  • Krewald, V., Neese, F., Pantazis, D.A. (2016). Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues Physical Chemistry Chemical Physics 18(16), 10739-10750. https://doi.org/10.1039/c5cp07213a
  • Pougin, A., Dilla, M., Strunk, J. (2016). Identification and exclusion of intermediates of photocatalytic CO2 reduction on TiO2 under conditions of highest purity Physical Chemistry Chemical Physics 18(16), 10809-10817. https://doi.org/10.1039/c5cp07148h
  • Kalinowski, J., Foreman, E.S., Kapnas, K.M., Murray, C., Räsänen, M., Gerber, R.B. (2016). Dynamics and spectroscopy of CH2OO excited electronic states Physical Chemistry Chemical Physics 18(16), 10941-10946. https://doi.org/10.1039/c6cp00807k
  • Willinger, E., Yi, Y., Tarasov, A., Blume, R., Massué, C., Girgsdies, F., Querner, C., Schwab, E., Schlögl, R., Willinger, M.-G. (2016). Atomic-Scale Insight on the Increased Stability of Tungsten-Modified Platinum/Carbon Fuel Cell Catalysts ChemCatChem 8(8), 1575-1582. doi.org/10.1002/cctc.201600068
  • Christian, G.J., Neese, F., Ye, S. (2016). Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases Inorganic Chemistry 55(8), 3853-3864. https://doi.org/10.1021/acs.inorgchem.5b02978
  • Petrenko, T.T., Petrenko, T.L. (2016). Density functional theory study of the shallow boron impurity in 3C-SiC and comparison with experimental data Physical Review B 93(16), 165203. https://doi.org/10.1103/PhysRevB.93.165203
  • Martin-Diaconescu, V., Chacon, K.N., Delgado-Jaime, M.U., Sokaras, D., Weng, T.C., DeBeer, S., Blackburn, N.J. (2016). Kß Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine - Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase Inorganic Chemistry 55(7), 3431-3439. https://doi.org/10.1021/acs.inorgchem.5b02842
  • Ye, S., Bill, E., Neese, F. (2016). Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/-1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States Inorganic Chemistry 55(7), 3468-3474. https://doi.org/10.1021/acs.inorgchem.5b02908
  • Pérez-Navarro, M., Neese, F., Lubitz, W., Pantazis, D.A., Cox, N. (2016). Recent developments in biological water oxidation Current Opinion in Chemical Biology 31, 113-119. https://doi.org/10.1016/j.cbpa.2016.02.007
  • Aijaz, A., Masa, J., Rösler, C., Xia, W., Weide, P., Botz, A.J.R., Fischer, R.A., Schuhmann, W., Muhler, M. (2016). Co@Co3O4 Encapsulated in Carbon Nanotube-Grafted Nitrogen-Doped Carbon Polyhedra as an Advanced Bifunctional Oxygen Electrode Angewandre Chemie International Edition 55(12), 4087-4091. https://doi.org/10.1002/anie.201509382
  • Buller, S., Strunk, J. (2016). Nanostructure in energy conversion Journal of Energy Chemistry 25(2), 171-190. https://doi.org/10.1016/j.jechem.2016.01.025
  • Buller, S., Heise-Podleska, M., Pfänder, N., Willinger, M., Schlögl, R. (2016). Carbon nanotubes as conducting support for potential Mn-oxide electrocatalysts: Influences of pre-treatment procedures Journal of Energy Chemistry 25(2), 265-271. https://doi.org/10.1016/j.jechem.2016.01.022
  • Xie, K.P., Xia, W., Masa, J., Yang, F., Weide, P., Schuhmann, W., Muhler, M. (2016). Promoting effect of nitrogen doping on carbon nanotube-supported RuO2 applied in the electrocatalytic oxygen evolution reaction Journal of Energy Chemistry 25(2), 282-288. https://doi.org/10.1016/j.jechem.2016.01.023
  • Nyrow, A., Sternemann, C., Tse, J.S., Weis, C., Sahle, C.J., Mende, K., Wieland, D.C.F., Cerantola, V., Gordon, R.A., Spiekermann, G., Regier, T., Wilke, M., Tolan, M. (2016). Bulk sensitive determination of the Fe3+/FeTot-ratio in minerals by Fe L2/3-edge X-ray Raman scattering Journal of Analytical Atomic Spectrometry 31(3), 815-820. https://doi.org/10.1039/c5ja00261c 
  • Fechler, N., Zussblatt, N.P., Rothe, R., Schlögl, R., Willinger, M.-G., Chmelka, B.F., Antonietti, M. (2016). Eutectic Syntheses of Graphitic Carbon with High Pyrazinic Nitrogen Content Advanced Materials 28(6), 1287-1294. https://doi.org/10.1002/adma.201501503 Back Cover
  • Van Kuiken, B.E., Cho, H., Hong, K., Khalil, M., Schoenlein, RW., Kim, T.K., Huse, N. (2016). Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex Journal of Physical Chemistry Letters 7(3), 465-470. https://doi.org/10.1021/acs.jpclett.5b02509
  • Rechkemmer, Y., Breitgoff, F.D., van der Meer, M., Atanasov, M., Hakl, M., Orlita, M., Neugebauer, P., Neese, F., Sarkar, B., van Slageren, J. (2016). A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier Nature Communications 7, 10467. https://doi.org/10.1038/ncomms10467 
  • Lee, J., Eiswirth, M., Schlögl, R. (2016). Preface: Surface analysis and dynamics Catalysis Today, 260, 1-2. https://doi.org/10.1016/j.cattod.2015.10.008
  • Werncke, C.G., Suturina, E., Bunting, P.C., Vendier, L., Long, J.R., Atanasov, M., Neese, F., Sabo-Etienne, S., Bontemps, S. (2016). Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I) Chemistry - A European Journal 22(5), 1668-1674. https://doi.org/10.1002/chem.201503980
  • Banerjee, A., Ganguly, G., Roy, L., Pathak, S., Paul, A. (2016). A Serendipitous Rendezvous with a Four-Center Two-Electron Bonded Intermediate in the Aerial Oxidation of Hydrazine Chemistry - A European Journal 22(4), 1216-1222. https://doi.org/10.1002/chem.201503455 Frontspiece
  • Chambers, G.M., Huynh, M.T., Li, Y.L., Hammes-Schiffer, S., Rauchfuss, T.B., Reijerse, E., Lubitz, W. (2016). Models of the Ni-L and Ni-Sla States of the [NiFe]-Hydrogenase Active Site Inorganic Chemistry 55(2), 419-431. https://doi.org/10.1021/acs.inorgchem.5b01662
  • Krewald, V., Retegan, M., Neese, F., Lubitz, W., Pantazis, D.A., Cox, N. (2016). Spin State as a Marker for the Structural Evolution of Nature's Water Splitting Catalyst Inorganic Chemistry 55(2), 488-501. https://doi.org/10.1021/acs.inorgchem.5b02578
  • Riplinger, C., Pinski, P., Becker, U., Valeev, E.F., Neese, F. (2016). Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory Journal of Chemical Physics 144(2), 24109. https://doi.org/10.1063/1.4939030
  • Walker, R.J., Pougin, A., Oropeza, F.E., Víllar-Garcia, I.J., Ryan, M.P., Strunk, J., Payne, D.J. (2016). Surface Termination and CO2 Adsorption onto Bismuth Pyrochlore Oxides Chemistry of Materials 28(1), 90-96. https://doi.org/10.1021/acs.chemmater.5b03232
  • Peredkov, S., Peters, S., Al-Hada, M., Erko, A., Neeb, M., Eberhardt, W. (2016). Structural investigation of supported Cun clusters under vacuum and ambient air conditions using EXAFS spectroscopy Catalysis Science & Technology 6(18), 6942-6952. https://doi.org/10.1039/c6cy00436a
  • Retegan, M., Pantazis, D.A. (2016). Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications Chemical Science 7(10), 6463-6476. https://doi.org/10.1039/c6sc02340a 
  • Das, R., Neese, F., van Gastel, M. (2016). Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences Physical Chemistry Chemical Physics 18(35), 24681-24692. https://doi.org/10.1039/c6cp03672d
  • Ding, M., Cutsail, G.E., Aravena, D., Amoza, M., Rouzieres, M., Dechambenoit, P., Losovyj, Y., Pink, M., Ruiz, E., Clérac, R., Smith, JM. (2016). A low spin manganese(IV) nitride single molecule magnet Chemical Science 7(9), 6132-6140. https://doi.org/10.1039/c6sc01469k
  • He, C.M., Ogata, H., Lubitz, W. (2016). Elucidation of the heme active site electronic structure affecting the unprecedented nitrite dismutase activity of the ferriheme b proteins, the nitrophorins Chemical Science 7(8), 5332-5340. https://doi.org/10.1039/c6sc01019a 
  • Maganas, D., Trunschke, A., Schlögl, R., Neese, F. (2016). A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry Faraday Discussions 188, 181-197. https://doi.org/10.1039/c5fd00193e
  • Kühner, M., Schweyen, P., Hoffmann, M., Ramos, J.V., Reijerse, E.J., Lubitz, W., Bröring, M., Layer, G. (2016). The auxiliary [4Fe-4S] cluster of the Radical SAM heme synthase from Methanosarcina barkeri is involved in electron transfer Chemical Science 7(7), 4633-4643. https://doi.org/10.1039/c6sc01140c
  • Yuan, C., Li, H.-Z., Tang, K., Gärtner, W., Scheer, H., Zhou, M., Zhao, K.-H. (2016). Near infrared fluorescent biliproteins generated from bacteriophytochrome AphB of Nostoc sp. PCC 7120 Photochemical and Photobiological Sciences 15(4), 546-553. https://doi.org/10.1039/c5pp00442j
  • Albarracín, V.H., Gärtner, W., Farias, M.E. (2016). Forged Under the Sun: Life and Art of Extremophiles from Andean Lakes Photochemistry and Photobiology 92(1), 14-28. https://doi.org/10.1111/php.12555
  • Retegan, M., Krewald, V., Mamedov, F., Neese, F., Lubitz, W., Cox, N., Pantazis, D.A. (2016). A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding Chemical Science 7(1), 72-84. https://doi.org/10.1039/c5sc03124a Inside Front Cover
  • Krewald, V., Retegan, M., Pantazis, D.A. (2016). Principles of Natural Photosynthesis Solar Energy for Fuels 371, 23-48. https://doi.org/10.1007/128_2015_645
  • Weide, P., Schulz, K., Kaluza, S., Rohe, M., Beranek, R., Muhler, M. (2016). Controlling the Photocorrosion of Zinc Sulfide Nanoparticles in Water by Doping with Chloride and Cobalt Ions Langmuir 32(48), 12641-12649. https://doi.org/10.1021/acs.langmuir.6b03385
  • Shit, M., Maity, S., Bera, S., Weyhermüller, T., Ghosh, P. (2016). Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate, 4,4'-di-tert-butyl-2,2'-bipyridine and 1,10-phenanthroline anion radicals to oxidovanadium(IV) New Journal of Chemistry 40(12), 10305-10315. https://doi.org/10.1039/c6nj02220k
  • Ratzke, W., Schmitt, L., Matsuoka, H., Bannwarth, C., Retegan, M., Bange, S., Klemm, P., Neese, F., Grimme, S., Schiemann, O., Lupton, J.M., Höger, S. (2016). Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet Triplet Emitters for Organic Light-Emitting Diodes Journal of Physical Chemistry Letters 7(22), 4802-4808. https://doi.org/10.1021/acs.jpclett.6b01907
  • Bhand, S., Patil, R., Shinde, Y., Lande, D.N., Rao, S.S., Kathawate, L., Gejji, S.P., Weyhermüller, T., Salunke-Gawali, S. (2016). Tautomerism in o-hydroxyanilino-1,4-naphthoquinone derivatives: Structure, NMR, HPLC and density functional theoretic investigations Journal of Molecular Structure 1123, 245-260. https://doi.org/10.1016/j.molstruc.2016.06.026
  • Ye, S., Kupper, C., Meyer, S., Andris, E., Navrátil, R., Krahe, O., Mondal, B., Atanasov, M., Bill, E., Roithová, J., Meyer, F., Neese, F. (2016). Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex Journal of the American Chemical Society 138(43), 14312-14325. https://doi.org/10.1021/jacs.6b07708
  • Jin, G.H., Liu, SQ., Li, YM., Guo, Y., Ding, Z. (2016). Co3O4 Nanoparticles-Modified α-MnO2 Nanorods Supported on Reduced Graphene Oxide as Cathode Catalyst for Oxygen Reduction Reaction in Alkaline Media Nano 11(11), 1650126. https://doi.org/10.1142/S1793292016501265 
  • Caserta, G., Adamska-Venkatesh, A., Pecqueur, L., Atta, M., Artero, V., Roy, S., Reijerse, E., Lubitz, W., Fontecave, M. (2016). Chemical assembly of multiple metal cofactors: The heterologously expressed multidomain [FeFe]-hydrogenase from Megasphaera elsdenii Biochimica et Biophysica Acta (BBA) - Bioenergetics 1857(11), 1734-1740. https://doi.org/10.1016/j.bbabio.2016.07.002
  • Veis, L., Antalik, A., Brabec, J., Neese, F., Legeza, O., Pittner, J. (2016). Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions Journal of Physical Chemistry Letters 7(20), 4072-4078. https://doi.org/10.1021/acs.jpclett.6b01908 + correction
  • Miller, D.L., Siedschlag, R.B., Clouston, L.J., Young Jr., V.G., Chen, Y.-S., Bill, E., Gagliardi, L., Lu, C.C. (2016). Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States Inorganic Chemistry 55(19), 9725-9735. https://doi.org/10.1021/acs.inorgchem.6b01487
  • Rodríguez-Maciá, P., Priyadarshani, N., Dutta, A., Weidenthaler, C., Lubitz, W., Shaw, W.J., Rüdiger, O. (2016). Covalent Attachment of the Water-insoluble Ni(PCy2NPhe2)2 Electrocatalyst to Electrodes Showing Reversible Catalysis in Aqueous Solution Electroanalysis 28(10), 2452-2458. https://doi.org/10.1002/elan.201600306
  • Mondal, B., Roy, L., Neese, F., Ye, S. (2016). High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity Israel Journal of Chemistry 56, 763-772. https://doi.org/10.1002/ijch.201600028
  • Arrigo, R., Schuster, M.E., Abate, S., Giorgianni, G., Centi, G., Perathoner, S., Wrabetz, S., Pfeifer, V., Antonietti, M., Schlögl, R. (2016). Pd Supported on Carbon Nitride Boosts the Direct Hydrogen Peroxide Synthesis ACS Catalysis 6(10), 6959-6966. https://doi.org/10.1021/acscatal.6b01889
  • Mette, K., Kühl, S., Tarasov, A., Willinger, M.-G., Kröhnert, J., Wrabetz, S., Trunschke, A., Scherzer, M., Girgsdies, F., Düdder, H., Kähler, K., Ortega, K.F., Muhler, M., Schlögl, R., Behrens, M., Lunkenbein, T. (2016). High-Temperature Stable Ni Nanoparticles for the Dry Reforming of Methane ACS Catalysis 6(10), 7238-7248. https://doi.org/10.1021/acscatal.6b01683
  • Kalläne, S.I., van Gastel, M. (2016). Raman Spectroscopy as a Method to Investigate Catalytic Intermediates: CO2 Reducing [Re(Cl)(bpy-R)(CO)3] Catalyst Journal of Physical Chemistry A 120(38), 7465-7474. https://doi.org/10.1021/acs.jpca.6b07246
  • Datta, D., Kossmann, S., Neese, F. (2016). Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory Journal of Chemical Physics 145(11), 114101. https://doi.org/10.1063/1.4962369
  • Malferrari, M., Savitsky, A., Mamedov, M.D., Milanovsky, G.E., Lubitz, W., Möbius, K., Semenov, A.Y., Venturoli, G. (2016). Trehalose matrix effects on charge-recombination kinetics in Photosystem I of oxygenic photosynthesis at different dehydration levels Biochimica et Biophysica Acta (BBA) - Bioenergetics 1857(9), 1440-1454. https://doi.org/10.1016/j.bbabio.2016.05.001
  • Kundu, S., Mondal, A., Weyhermüller, T., Sproules, S., Ghosh, P. (2016). Molecular and electronic structures of copper-cuprizone and analogues Inorganica Chimica Acta 451, 23-30. https://doi.org/10.1016/j.ica.2016.06.040
  • Levin, N., Codesido, N.O., Bill, E., Weyhermüller, T., Gaspari, A.P.S., da Silva, R.S., Olabe, J.A., Slep, L.D. (2016). Structural, Spectroscopic, and Photochemical Investigation of an Octahedral NO-Releasing {RuNO}7 Species Inorganic Chemistry 55(16), 7808-7810. https://doi.org/10.1021/acs.inorgchem.6b00719
  • Maity, S., Kundu, S., Bera, S., Weyhermüller, T., Ghosh, P. (2016). Mixed-Valence o-Iminobenzoquinone and o-Iminobenzosemiquinonate Anion Radical Complexes of Cobalt: Valence Tautomerism European Journal of Inorganic Chemistry 2016(22), 3680-3690. https://doi.org/10.1002/ejic.201600525
  • Maity, S., Kundu, S., Bera, S., Weyhermüller, T., Ghosh, P. (2016). o-Iminobenzoquinone and o-Iminobenzosemiquinonate Anion Radical Complexes of Rhodium and Ruthenium European Journal of Inorganic Chemistry 2016(22), 3691-3697. https://doi.org/10.1002/ejic.201600526
  • Dar, U.A., Shand, S., Lande, D.N., Rao, S.S., Patil, Y.P., Gejji, S.P., Nethaji, M., Weyhermüller, T., Salunke-Gawali, S. (2016). Molecular structures of 2-hydroxy-1,4-naphthoqinone derivatives and their zinc(II) complexes: Combining experiment and density functional theory Polyhedron 113, 61-72. https://doi.org/10.1016/j.poly.2016.04.002
  • Wang, G.H., Cao, Z.W., Gu, D., Pfänder, N., Swertz, AC., Spliethoff, B., Bongard, H.J., Weidenthaler, C., Schmidt, W., Rinaldi, R., Schüth, F. (2016). Nitrogen-Doped Ordered Mesoporous Carbon Supported Bimetallic PtCo Nanoparticles for Upgrading of Biophenolics Angewandte Chemie International Edition 55(31), 8850-8855. https://doi.org/10.1002/anie.201511558
  • Dutta, A.K., Neese, F., Izsák, R. (2016). Towards a pair natural orbital coupled cluster method for excited states Journal of Chemical Physics 145(3), 34102. https://doi.org/10.1063/1.4958734
  • Netz, D.J.A., Genau, H.M., Weiler, B.D., Bill, E., Pierik, AJ., Lill, R. (2016). The conserved protein Dre2 uses essential [2Fe-2S] and [4Fe-4S] clusters for its function in cytosolic iron-sulfur protein assembly Biochemical Journal 473(14), 2073-2085. https://doi.org/10.1042/BCJ20160416
  • Mondal, B., Neese, F., Ye, S. (2016). Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps Inorganic Chemistry 55(11), 5438-5444. https://doi.org/10.1021/acs.inorgchem.6b00471
  • Castro, A.B., Jung, J., Golhen, S., Le Guennic, B., Ouahab, L., Cador, O., Pointillart, F. (2016). Slow Magnetic Relaxation in Unprecedented Mono-Dimensional Coordination Polymer of Ytterbium Involving Tetrathiafulvalene-Dicarboxylate Linker Magnetochemistry 2(2), 26. https://doi.org/10.3390/magnetochemistry2020026
  • Wang, F., Büchel, R., Savitsky, A., Zalibera, M., Widmann, D., Pratsinis, S.E., Lubitz, W., Schüth, F. (2016). In Situ EPR Study of the Redox Properties of CuO-CeO2 Catalysts for Preferential CO Oxidation (PROX) ACS Catalysis 6(6), 3520-3530. https://doi.org/10.1021/acscatal.6b00589
  • Bera, S., Mondal, S., Maity, S., Weyhermüller, T., Ghosh, P. (2016). Radical and Non-Radical States of the [Os(PIQ)] Core (PIQ=9,10-Phenanthreneiminoquinone): Iminosemiquinone to Iminoquinone Conversion Promoted o-Metalation Reaction Inorganic Chemistry 55(10), 4746-4756. https://doi.org/10.1021/acs.inorgchem.6b00040
  • Klyushin, A.Y., Greiner, M.T., Huang, X., Lunkenbein, T., Li, X., Timpe, O., Friedrich, M., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2016). Is Nanostructuring Sufficient To Get Catalytically Active Au? ACS Catalysis 6(5), 3372-3380. https://doi.org/10.1021/acscatal.5b02631
  • Schlögl, R. (2016). Sustainable Energy Systems: The Strategic Role of Chemical Energy Conversion Topics in Catalysis 59(8-9), 772-786. https://doi.org/10.1007/s11244-016-0551-9
  • Pfeifer, V., Jones, T.E., Velasco-Vélez J.J., Massué, C., Arrigo, R., Teschner, D., Girgsdies, F., Scherzer, M., Greiner, M.T., Allan, J., Hashagen, M., Weinberg, G., Piccinin, S., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2016). The electronic structure of iridium and its oxides Surface and Interface Analysis 48(5), 261-273. https://doi.org/10.1002/sia.5895
  • Schumann, J., Tarasov, A., Thomas, N., Schlögl, R., Behrens, M. (2016). Cu,Zn-based catalysts for methanol synthesis: On the effect of calcination conditions and the part of residual carbonates Applied Catalysis A - General 516, 117-126. https://doi.org/10.1016/j.apcata.2016.01.037
  • Pavošević, F., Pinski, P., Riplinger, C., Neese, F., Valeev, E.F. (2016). SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals Journal of Chemical Physics 144(14), 144109. https://doi.org/10.1063/1.4945444
  • Dong, W.W., Chen, P.R., Xia, W., Weide, P., Ruland, H., Kostka, A., Köhler, K., Muhler, M. (2016). Palladium Nanoparticles Supported on Nitrogen-Doped Carbon Nanotubes as a Release-and-Catch Catalytic System in Aerobic Liquid-Phase Ethanol Oxidation ChemCatChem 8(7), 1269-1273. https://doi.org/10.1002/cctc.201501379
  • Guo, Y., Sivalingam, K., Valeev, E.F., Neese, F. (2016). SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory Journal of Chemical Physics 144(9), 094111. https://doi.org/10.1063/1.4942769
  • Hoffeditz, W.L., Katz, M.J., Deria, P., Cutsail III, G.E., Pellin, MJ., Farha, O.K., Hupp, J.T. (2016). One Electron Changes Everything. A Multispecies Copper Redox Shuttle for Dye-Sensitized Solar Cells Journal of Physical Chemistry C 120(7), 3731-3740. https://doi.org/10.1021/acs.jpcc.6b01020
  • Pfeifer, V., Jones, T.E., Velasco-Vélez, J.J., Massué, C., Greiner, M.T., Arrigo, R., Teschner, D., Girgsdies, F., Scherzer, M., Allan, J., Hashagen, M., Weinberg, G., Piccinin, S., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2016). The electronic structure of iridium oxide electrodes active in water splitting Physical Chemistry Chemical Physics 18(4), 2292-2296. https://doi.org/10.1039/c5cp06997a 
  • Dopieralski, P., Ribas-Arino, J., Anjukandi, P., Krupička, M., Marx, D. (2016). Force-Induced Reversal of ß-Eliminations: Stressed Disulfide Bonds in Alkaline Solution Angewandte Chemie International Edition 55(4), 1304-1308. https://doi.org/10.1002/anie.201508005
  • Dutta, A.K., Neese, F., Izsák, R. (2016). Speeding up equation of motion coupled cluster theory with the chain of spheres approximation Journal of Chemical Physics 144, 034102. https://doi.org/10.1063/1.4939844
  • Bera, S., Maity, S., Weyhermüller, T., Ghosh, P. (2016). Arylamino radical complexes of ruthenium and osmium: dual radical counter in a molecule Dalton Transactions 45(48), 19428-19440. https://doi.org/10.1039/c6dt03728c
  • Ebrahimi, K.H., Bill, E., Hagedoorn, P.L., Hagen, W.R. (2016). Spectroscopic evidence for the role of a site of the di-iron catalytic center of ferritins in tuning the kinetics of Fe(II) oxidation Molecular Biosystems 12(12), 3576-3588. https://doi.org/10.1039/c6mb00235h
  • Katz, S., Noth, J., Horch, M., Shafaat, H.S., Happe, T., Hildebrandt, P., Zebger, I. (2016). Vibrational spectroscopy reveals the initial steps of biological hydrogen evolution Chemical Science 7(11), 6746-6752. https://doi.org/10.1039/c6sc01098a
  • Pfeifer, V., Jones, T.E., Wrabetz, S., Massué, C., Velasco-Vélez, J.J., Arrigo, R., Scherzer, M., Piccinin, S., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2016). Reactive oxygen species in iridium-based OER catalysts Chemical Science 7(11), 6791-6795. https://doi.org/10.1039/c6sc01860b
  • Kundu, S., Chernev, P., Engelmann, X., Chung, C.S., Dau, H., Bill, E., England, J., Nam, W., Ray, K, (2016). A cobalt(II) iminoiodane complex and its scandium adduct: mechanistic promiscuity in hydrogen atom abstraction reactions Dalton Transactions 45, (37), 14538-14543. https://doi.org/10.1039/c6dt01815g 
  • Bera, S., Maity, S., Weyhermüller, T., Ghosh, P. (2016). Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ=9,10-phenanthreneiminoquinone) Dalton Transactions 45(19), 8236-8247. https://doi.org/10.1039/c6dt00091f
  • Ockenfels, A., Schapiro, I., Gärtner, W. (2016). Rhodopsins carrying modified chromophores - the 'making of', structural modelling and their light-induced reactivity Photochemical and Photobiological Sciences 15(2), 297-308. https://doi.org/10.1039/c5pp00322a
  • Shit, M., Bera, S., Maity, S., Maji, S., Weyhermüller, T., Ghosh, P. (2016). Oxidovanadium Complexes of 2,2'-Bipyridine, 1,10 Phenanthroline, and p-Nitro-o-aminophenol - Radical versus Nonradical States European Journal of Inorganic Chemistry 2016(3), 330-338. https://doi.org/10.1002/ejic.201501246
  • Hendel, S., Schäfers, F., Hävecker, M., Reichardt, G., Scheer, M., Bahrdt, J., Lips, K, (2016). The EMIL project at BESSY II: beamline design and performance AIP Conference Proceedings 1741, 030038. https://doi.org/10.1063/1.4952861
  • Liu, C., Gao, Z.M., Liu, K., Sun, R.X., Cui, C.B., Holzwarth, A.R., Yang, CH. (2016). Simultaneous refolding of denatured PsbS and reconstitution with LHCII into liposomes of thylakoid lipids Photosynthesis Research 127(1), 109-116. https://doi.org/10.1007/s11120-015-0176-z
  • Liu, Y.S., Li, W.Z., Li, J., Shen, H.B., Li, Y.M., Guo, Y. (2016). Graphene aerogel-supported and graphene quantum dots-modified γ-MnOOH nanotubes as a highly efficient electrocatalyst for oxygen reduction reaction RSC Advances 6(49), 43116-43126. https://doi.org/10.1039/c6ra04695a
  • Kitschke, P., Walter, M., Rüffer, T., Seifert, A., Speck, F., Seyller, T., Spange, S., Lang, H., Auer, A.A., Kovalenko, M.V., Mehring, M. (2016). Porous Ge@C materials via twin polymerization of germanium(II) salicyl alcoholates for Li-ion batteries Journal of Materials Chemistry A 4(7), 2705-2719. https://doi.org/10.1039/c5ta09891b
  • Bachler, V., Gärtner, W. (2016). Electric Field-Assisted Photochemical Water Splitting Should Operate with 287 nm Light Photochemistry and Photobiology 92(3), 399-409. https://doi.org/10.1111/php.12578
  • Aravena, D., Neese, F., Pantazis, D.A. (2016). Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides Journal of Chemical Theory and Computation 12(3), 1148-1156. https://doi.org/10.1021/acs.jctc.5b01048
  • Costa, P., Lohmiller, T., Trosien, I., Savitsky, A., Lubitz, W., Fernandez-Oliva, M., Sanchez-Garcia, E., Sander, W. (2016). Light and Temperature Control of the Spin State of Bis(p-methoxyphenyl)carbene: A Magnetically Bistable Carbene Journal of the American Chemical Society 138(5), 1622-1629. https://doi.org/10.1021/jacs.5b11696
  • Aravena, D., Atanasov, M., Neese, F. (2016). Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory Inorganic Chemistry 55(9), 4457-4469. https://doi.org/10.1021/acs.inorgchem.6b00244
  • Kitschke, P., Rüffer, T., Lang, H., Auer, A.A., Mehring, M. (2016). Chiral Spirocyclic Germanium Thiolates - An Evaluation of Their Suitability for Twin Polymerization based on A Combined Experimental and Theoretical Study Chemistry Select 1(6), 1184-1191. https://doi.org/10.1002/slct.201600314
  • Heinz, S., Rast, A., Shao, L., Gutu, A., Gugel, I.L., Heyno, E., Labs, M., Rengstl, B., Viola, S., Nowaczyk, M.M., Leister, D., Nickelsen, J. (2016). Thylakoid Membrane Architecture in Synechocystis Depends on CurT, a Homolog of the Granal CURVATURE THYLAKOID1 Proteins The Plant Cell 28(9), 2238-2260. https://doi.org/10.1105/tpc.16.00491
  • Malferrari, M., Savitsky, A., Lubitz, W., Möbius, K., Venturoli, G. (2016). Protein Immobilization Capabilities of Sucrose and Trehalose Glasses: The Effect of Protein/Sugar Concentration Unraveled by High-Field EPR Journal of Physical Chemistry Letters 7(23), 4871-4877. https://doi.org/10.1021/acs.jpclett.6b02449
  • Wang, C.-C., Chang, H.-C., Lai, Y.-C., Fang, H., Li, C.-C., Hsu, H.-K., Li, Z.-Y., Lin, T.-S., Kuo, T.-S., Neese, F., Ye, S., Chiang, Y.-W., Tsai, M.-L., Liaw, W.-F., Lee, W.-Z. (2016). A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction Journal of the American Chemical Society 138(43), 14186-14189. https://doi.org/10.1021/jacs.6b08642
  • Sabetghadam, A., Seoane, B., Keskin, D., Duim, N., Rodenas, T., Shahid, S., Sorribas, S., Le Guillouzer, C., Clet, G., Tellez, C., Daturi, M., Coronas, J., Kapteijn, F., Gascon, J. (2016). Metal Organic Framework Crystals in Mixed‐Matrix Membranes: Impact of the Filler Morphology on the Gas Separation Performance Advanced Functional Materials 26(18), 3154-3163. https://doi.org/10.1002/adfm.201505352
  • Campbell, C., van Santen, R., Stamatakis, M., Collis, N., Freund, H.-J., Plaisance, C., Sauer, J., Garrett, B., Gross, E., Kotarba, A., Weckhuysen, B., Ueda, W., Reece, C., Catlow, R., Trunschke, A., Briquet, L., Ho, V. T., Panas, I., Willock, D., Friend, C., Bowker, M., Robinson, N., Bruix, A., Gupta, S., Gates, B., Corma, A., Madix, R., Maganas, D., Roldan, A., O‘Malley, A., Staszak-Jirkovský, J. (2016). Catalyst design from theory to practice: general discussion Faraday Discussions 188, 279-307. http://doi.org/10.1039/c6fd90016j

Book chapters

  • Chan, C.K., Tüysüz, H., Braun, A., Ranjan, C., La Mantia, F., Miller, B.K., Zhang, L., Crozier, P.A., Haber, J.A., Gregoire, J.M., Park, H.S., Batchellor, A.S., Trotochaud, L., Boettcher, S.W. (2016). Advanced and in situ analytical methods for solar fuel materials Solar Energy for Fuels. Topics in Current Chemistry 371, 253-324. https://doi.org/10.1007/128_2015_650

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