Recent Publications

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- 2017
  - Jacot, Roger ; Moré, René ; Michalsky, Ronald ; Steinfeld, Aldo ; Patzke, Greta R (2017). Trends in the phase stability and thermochemical oxygen exchange of ceria doped with potentially tetravalent metals. Journal of Materials Chemistry A, 5(37):19901-19913.
  - Hoes, Marie ; Muhich, Christopher L ; Jacot, Roger ; Patzke, Greta R ; Steinfeld, Aldo (2017). Thermodynamics of paired charge-compensating doped ceria with superior redox performance for solar thermochemical splitting of H2O and CO2. Journal of Materials Chemistry A, 5(36):19476-19484.
  - Cook, Daniel S ; Wu, Yue ; Lienau, Karla ; Moré, René ; Kashtiban, Reza J ; Magdysyuk, Oxana V ; Patzke, Greta R ; Walton, Richard I (2017). Time-Resolved Powder X-ray Diffraction of the Solvothermal Crystallization of Cobalt Gallate Spinel Photocatalyst Reveals Transient Layered Double Hydroxides. Chemistry of Materials, 29(12):5053-5057.
  - Schmidtke, Alexander ; Läppchen, Tilman ; Weinmann, Christian ; Bier-Schorr, Lorenz ; Keller, Manfred ; Kiefer, Yvonne ; Holland, Jason P ; Bartholomä, Mark D (2017). Gallium Complexation, Stability, and Bioconjugation of 1,4,7-Triazacyclononane Derived Chelators with Azaheterocyclic Arms. Inorganic Chemistry, 56(15):9097-9110.
  - Gourni, Eleni ; et al ; Holland, Jason P (2017). Radiochemistry and Preclinical PET Imaging of 68Ga-Desferrioxamine Radiotracers Targeting Prostate-Specific Membrane Antigen. Molecular Imaging, 16:1-11.
  - Moehl, Thomas ; Suh, Jihye ; Sévery, Laurent ; Wick-Joliat, René ; Tilley, S David (2017). Investigation of (Leaky) ALD TiO2 Protection Layers for Water-Splitting Photoelectrodes. ACS applied materials & interfaces, 9(50):43614-43622.
  - Prabhakar, Rajiv Ramanujam ; Septina, Wilman ; Siol, Sebastian ; Moehl, Thomas ; Wick-Joliat, René ; Tilley, S David (2017). Photocorrosion-resistant Sb2Se3 photocathodes with earth abundant MoSx hydrogen evolution catalyst. Journal of Materials Chemistry A, 5(44):23139-23145.
  - Wang, Fuxian ; Septina, Wilman ; Chemseddine, Abdelkrim ; Abdi, Fatwa F ; Friedrich, Dennis ; Bogdanoff, Peter ; van de Krol, Roel ; Tilley, S David ; Berglund, Sean P (2017). Gradient Self-Doped CuBi2O4 with Highly Improved Charge Separation Efficiency. Journal of the American Chemical Society, 139(42):15094-15103.
  - Septina, Wilman ; Tilley, S David (2017). Emerging Earth-abundant materials for scalable solar water splitting. Current Opinion in Electrochemistry, 2(1):120-127.
  - Leuenberger, Dominik ; Zabka, Wolf-D ; Shah, Oliver-F R ; Schnidrig, Stephan ; Probst, Benjamin ; Alberto, Roger ; Osterwalder, Jürg (2017). Atomically resolved band bending effects in a p-n heterojunction of Cu$_2$O and a cobalt macrocycle. Nano letters, 17(11):6620-6625.
  - Liffert, Raphael ; Linden, Anthony ; Gademann, Karl (2017). Total synthesis of the sesquiterpenoid periconianone a based on a postulated biogenesis. Journal of the American Chemical Society, 139(45):16096-16099.
  - Shu, Wei ; Nevado, Cristina (2017). Visible-light-mediated remote aliphatic C−H functionalizations through a 1,5-hydrogen transfer cascade. Angewandte Chemie Internationale Edition, 56(7):1881-1884.
  - Li, Zhaodong ; Merino, Estíbaliz ; Nevado, Cristina (2017). Stereoselective carboperfluoroalkylation of internal alkynes: mechanistic insights. Topics in Catalysis, 60(8):545-553.
  - García-Domínguez, Andrés ; Li, Zhaodong ; Nevado, Cristina (2017). Nickel-catalyzed reductive dicarbofunctionalization of alkenes. Journal of the American Chemical Society, 139(20):6835-6838.
  - García-Domínguez, Andrés ; Müller, Simona ; Nevado, Cristina (2017). Nickel-catalyzed intermolecular carbosulfonylation of alkynes via sulfonyl radicals. Angewandte Chemie Internationale Edition, 56(33):9949-9952.
  - Shu, Wei ; Genoux, Alexandre ; Li, Zhaodong ; Nevado, Cristina (2017). γ-functionalizations of amines through visible-light-mediated, redox-neutral C−C bond cleavage. Angewandte Chemie Internationale Edition, 56(35):10521-10524.
  - Kumar, Roopender ; Krieger, Jean-Philippe ; Gómez-Bengoa, Enrique ; Fox, Thomas ; Linden, Anthony ; Nevado, Cristina (2017). The first gold(III) formate: evidence for β-hydride elimination. Angewandte Chemie Internationale Edition, 56(42):12862-12865.
  - Ruggeri, Francesca ; Krishnan, Madhavi (2017). Lattice diffusion of a single molecule in solution. Physical review. E, 96:062406.
  - Latino, Diogo A. R. S ; Wicker, Jörg ; Gütlein, Martin ; Schmid, Emanuel ; Kramer, Stefan ; Fenner, Kathrin (2017). Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data. Environmental Science: Processes, 19(3):449-464.
  - Lee, Minju ; Blum, Lorenz C ; Schmid, Emanuel ; Fenner, Kathrin ; von Gunten, Urs (2017). A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms. Environmental Science: Processes, 19(3):465-476.
  - Pastor, Ernest ; Le Formal, Florian ; Mayer, Matthew T ; Tilley, S David ; Francàs, Laia ; Mesa, Camilo A ; Grätzel, Michael ; Durrant, James R (2017). Spectroelectrochemical analysis of the mechanism of (photo)electrochemical hydrogen evolution at a catalytic interface. Nature Communications, 8:14280.
  - Septina, Wilman ; Prabhakar, Rajiv Ramanujam ; Wick, René ; Moehl, Thomas ; Tilley, S David (2017). Stabilized Solar Hydrogen Production with CuO/CdS Heterojunction Thin Film Photocathodes. Chemistry of Materials, 29(4):1735-1743.
  - Abbott, Daniel F ; Meier, Margrith ; Meseck, Georg R ; Fabbri, Emiliana ; Seeger, Stefan ; Schmidt, Thomas J (2017). Silicone Nanofilament-Supported Mixed Nickel-Metal Oxides for Alkaline Water Electrolysis. Journal of the Electrochemical Society, 164(4):F203-F208.
  - Ohno, Koichi ; Kishimoto, Naoki ; Iwamoto, Takeaki ; Satoh, Hiroko (2017). Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3. Journal of Computational Chemistry, 38(10):669-687.
  - Musso, Tiziana ; Kumar, Priyank V ; Grossman, Jeffrey C ; Foster, Adam S (2017). Engineering efficient p-Type TMD/Metal contacts using fluorographene as a buffer layer. Advanced electronic materials, 3(6):1600318.
  - Linden, Anthony (2017). Best practice and pitfalls in absolute structure determination. Tetrahedron: Asymmetry, 28(10):1314-1320.
  - Otlyotov, Arseniy A ; Lamm, Jan-Hendrik ; Blomeyer, Sebastian ; Mitzel, Norbert W ; Rybkin, Vladimir V ; Zhabanov, Yuriy A ; Tverdova, Natalya V ; Giricheva, Nina I ; Girichev, Georgiy V (2017). Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions. Physical Chemistry Chemical Physics (PCCP), 19(20):13093-13100.
  - Rybkin, Vladimir V (2017). Franck–Condon theory of quantum mechanochemistry. Journal of Physical Chemistry. A, 121(30):5758-5762.
  - Wilhelm, Jan ; Hutter, Jürg (2017). Periodic GW calculations in the Gaussian and plane-waves scheme. Physical review. B, 95(23):235123.
  - Galib, Mirza ; Duignan, Timothy T ; Misteli, Yannick ; Baer, Marcel D ; Schenter, Gregory K ; Hutter, Jürg ; Mundy, Christopher J (2017). Mass density fluctuations in quantum and classical descriptions of liquid water. Journal of Chemical Physics, 146(24):244501.
  - Wang, Jiaqi ; Bardelli, Marco ; Espinosa, Diego A ; Pedotti, Mattia ; Ng, Thiam-Seng ; Bianchi, Siro ; Simonelli, Luca ; Lim, Elisa X.Y ; Foglierini, Mathilde ; Zatta, Fabrizia ; Jaconi, Stefano ; Beltramello, Martina ; Cameroni, Elisabetta ; Fibriansah, Guntur ; Shi, Jian ; Barca, Taylor ; Pagani, Isabel ; Rubio, Alicia ; Broccoli, Vania ; Vicenzi, Elisa ; Graham, Victoria ; Pullan, Steven ; Dowall, Stuart ; Hewson, Roger ; Jurt, Simon ; Zerbe, Oliver ; Stettler, Karin ; Lanzavecchia, Antonio ; Sallusto, Federica ; Cavalli, Andrea ; Harris, Eva ; Lok, Shee-Mei ; Varani, Luca ; Corti, Davide (2017). A Human Bi-specific Antibody against Zika Virus with High Therapeutic Potential. Cell, 171(1):229-241.e15.
  - Ravat, Prince ; Hinkelmann, Rahel ; Steinebrunner, David ; Prescimone, Alessandro ; Bodoky, Ina ; Juricek, Michal (2017). Configurational Stability of [5]Helicenes. Organic Letters, 19(14):3707-3710.
  - Pechlaner, Maria ; Dominguez-Martin, Alicia ; Sigel, Roland K O (2017). Influence of pH and Mg(ii) on the catalytic core domain 5 of a bacterial group II intron. Dalton Transactions, 46(12):3989-3995.
  - Choudhary, Pallavi K ; Gallo, Sofia ; Sigel, Roland K O (2017). Tb3+-Cleavage Assays Reveal Specific Mg2+ Binding Sites Necessary to Pre-fold the btuB Riboswitch for AdoCbl Binding. Frontiers in Chemistry, 5:598.
  - Sharma, Rajni ; Ghasparian, Arin ; Robinson, John A ; McCullough, Kenneth C (2017). Dendritic cell sensing of hydrophobic di- and triacylated lipopeptides self-assembled within synthetic virus-like particles. Journal of Immunology, 199(2):734-749.
  - Zerbe, Katja ; Moehle, Kerstin ; Robinson, John A (2017). Protein epitope mimetics: from new antibiotics to supramolecular synthetic vaccines. Accounts of chemical research, 50(6):1323-1331.
  - Le, Jiabo ; Iannuzzi, Marcella ; Cuesta, Angel ; Cheng, Jun (2017). Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics. Physical Review Letters, 119(1):016801.
  - Palacios, Oscar ; Jimenez-Marti, Elena ; Niederwanger, Michael ; Gil-Moreno, Selene ; Zerbe, Oliver ; Atrian, Silvia ; Dallinger, Reinhard ; Capdevila, Merce (2017). Analysis of metal-binding features of the wild type and two domain-truncated mutant variants of littorina littorea metallothionein reveals its Cd-specific character. International Journal of Molecular Sciences, 18:1452.
  - Niederwanger, Michael ; Calatayud, Sara ; Zerbe, Oliver ; Atrian, Silvia ; Albalat, Ricard ; Capdevila, Merce ; Palacios, Oscar ; Dallinger, Reinhard (2017). Biomphalaria glabrata metallothionein: lacking metal specificity of the protein and missing gene upregulation suggest metal sequestration by exchange instead of through selective binding. International Journal of Molecular Sciences, 18:1457.
  - Ali, Korany A ; Mloston, Grzegorz ; Urbaniak, Katarzyna ; Linden, Anthony ; Heimgartner, Heinz (2017). [3+2]-Cycloadditions of nitrilimines with heteroaryl thioketones. Journal of Sulfur Chemistry, 38(6):604-613.
  - Golze, Dorothea ; Benedikter, Niels ; Iannuzzi, Marcella ; Wilhelm, Jan ; Hutter, Jürg (2017). Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. Journal of Chemical Physics, 146(3):034105.
  - Ertan, Emelie ; Kimberg, Victor ; Gel'mukhanov, Faris ; Hennies, Franz ; Rubensson, Jan-Erik ; Schmitt, Thorsten ; Strocov, Vladimir N ; Zhou, Kejin ; Iannuzzi, Marcella ; Föhlisch, Alexander ; Odelius, Michael ; Pietzsch, Annette (2017). Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. Physical review. B, 95(14):144301.
  - Golze, Dorothea ; Iannuzzi, Marcella ; Hutter, Jürg (2017). Local Fitting of the Kohn–Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations. Journal of Chemical Theory and Computation, 13(5):2202-2214.
  - Barman, Samir ; Remhof, Arndt ; Koitz, Ralph ; Iannuzzi, Marcella ; Blacque, Olivier ; Yan, Yigang ; Fox, Thomas ; Hutter, Jürg ; Züttel, Andreas ; Berke, Heinz (2017). Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon. Chemistry - A European Journal, 23(37):8823-8828.
  - Kachmar, Ali ; Carignano, Marcelo ; Laino, Teodoro ; Iannuzzi, Marcella ; Hutter, Jürg (2017). Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study. ChemSusChem, 10:3083-3090.
  - Graf, Manuel ; Mette, Gerson ; Leuenberger, Dominik ; Gurdal, Yeliz ; Iannuzzi, Marcella ; Zabka, Wolf-Dietrich ; Schnidrig, Stephan ; Probst, Benjamin ; Hutter, Jürg ; Alberto, Roger ; Osterwalder, Jürg (2017). The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110). Nanoscale, 9(25):8756-8763.
  - Kowalski, Marcin K ; Obijalska, Emilia ; Mloston, Grzegorz ; Heimgartner, Heinz (2017). Generation and reactions of thiocarbonyl S-(2,2,2-trifluoroethanides). Synthesis of trifluoromethylated 1,3-dithiolanes, thiiranes and alkenes. Journal of Fluorine Chemistry, 200:102-108.
  - Baumann, Christian ; Beil, Andrea ; Jurt, Simon ; Niederwanger, Michael ; Palacios, Oscar ; Capdevila, Merce ; Atrian, Silvia ; Dallinger, Reinhard ; Zerbe, Oliver (2017). Structural adaptation of a protein to increased metal stress: NMR structure of a marine snail metallothionein with an additional domain. Angewandte Chemie Internationale Edition, 129(16):4688-4693.
  - Li, Jingyi ; Wäckerlin, Christian ; Schnidrig, Stephan ; Joliat, Evelyne ; Alberto, Roger ; Ernst, Karl-Heinz (2017). On-Surface Metalation and 2D Self-Assembly of Pyrphyrin Molecules Into Metal-Coordinated Networks on Cu(111). Helvetica Chimica Acta, 100(1):e1600278.
  - Vugts, Danielle J ; Klaver, Chris ; Sewing, Claudia ; Poot, Alex J ; Adamzek, Kevin ; Huegli, Seraina ; Mari, Cristina ; Visser, Gerard W M ; Valverde, Ibai E ; Gasser, Gilles ; Mindt, Thomas L ; van Dongen, Guus A M S (2017). Comparison of the octadentate bifunctional chelator DFO*-pPhe-NCS and the clinically used hexadentate bifunctional chelator DFO-pPhe-NCS for 89Zr-immuno-PET. European Journal of Nuclear Medicine and Molecular Imaging, 44(2):286-295.

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