Recent Publications

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- 2020
  - Habjanič, Jelena; Mathew, Anugraha; Eberl, Leo; Freisinger, Eva (2020). Deciphering the Enigmatic Function of Pseudomonas Metallothioneins. Frontiers in Microbiology, 11:1709.
  - Dorst, Andrea; Shchelik, Inga S; Schäfle, Daniel; Sander, Peter; Gademann, Karl (2020). Synthesis and Biological Evaluation of Iodinated Fidaxomicin Antibiotics. Helvetica Chimica Acta, 103(9):e2000130.
  - Schilling, Mauro; Cunha, Richard A; Luber, Sandra (2020). Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism. ACS Catalysis, 10(14):7657-7667.
  - Mališ, Momir; Luber, Sandra (2020). Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems. Journal of Chemical Theory and Computation, 16(7):4071-4086.
  - Zhang, Chao; Sayer, Thomas; Hutter, Jürg; Sprik, Michiel (2020). Modelling electrochemical systems with finite field molecular dynamics. JPhys Energy, 2(3):032005.
  - Stücheli, Pascal; Sieber, Simon; Fuchs, David W; Scheller, Leo; Strittmatter, Tobias; Saxena, Pratik; Gademann, Karl; Fussenegger, Martin (2020). Genetically encoded betaxanthin-based small-molecular fluorescent reporter for mammalian cells. Nucleic Acids Research, 48(12):e67-e67.
  - Seibel, Johannes; Parschau, Manfred; Ernst, Karl-Heinz (2020). Double layer crystallization of heptahelicene on noble metal surfaces. Chirality, 32(7):975-980.
  - Bucher, Christoph B; Linden, Anthony; Heimgartner, Heinz (2020). Synthesis and Solid State Conformation of Tetrapeptide Amides Containing two Aib and two (αMe)Phe Residues – Use of Enantiomerically Pure 2-Benzyl-2-methyl-2H-azirin-3-amines as (αMe)Phe-Synthons. Chemistry & Biodiversity, 17(7):e2000246.
  - Senior, Levi; Linden, Anthony (2020). Coordination polymers incorporating Bi(III) and 2,4,6-pyridine tricarboxylic acid and its derivatives: Synthesis, structure and topology. Polyhedron, 184:114564.
  - Klingler, Simon; Fay, Rachael; Holland, Jason P (2020). Light-induced radiosynthesis of 89ZrDFO-azepin-onartuzumab for imaging the hepatocyte growth factor receptor. Journal of Nuclear Medicine, 61(7):1072-1078.
  - Han, Ruocheng; Luber, Sandra (2020). Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation. Journal of Computational Chemistry, 41(17):1586-1597.
  - Alvarez, Ricardo; Nievergelt, Philipp P; Slyshkina, Ekaterina; Müller, Peter; Alberto, Roger; Spingler, Bernhard (2020). Single crystal growth of water-soluble metal complexes with the help of the nano-crystallization method. Dalton Transactions, 49(28):9632-9640.
  - Oppelt, Kerstin; Mosberger, Mathias; Ruf, Jeannette; Fernandez-Teran, Ricardo; Probst, Benjamin; Alberto, Roger; Hamm, Peter (2020). Shedding Light on the Molecular Surface Assembly at the Nanoscale Level: Dynamics of a Re(I) Carbonyl Photosensitizer with a Coadsorbed Cobalt Tetrapyridyl Water Reduction Catalyst on ZrO2. Journal of Physical Chemistry C, 124(23):12502-12511.
  - Lienau, Karla; Triana, Carlos A; Reith, Lukas; Siol, Sebastian; Patzke, Greta R (2020). Microwave-Hydrothermal Tuning of Spinel-Type Co3O4 Water Oxidation Catalysts. Frontiers in Chemistry, 8:473.
  - Guillou, Amaury; Earley, Daniel; Holland, Jason Philip (2020). Light-activated protein-conjugation and 89Zr-radiolabelling with water-soluble desferrioxamine derivatives. Chemistry - A European Journal, 26(32):7185-7189.
  - Rumo, M; Nicholson, C W; Pulkkinen, A; Hildebrand, B; Kremer, G; Salzmann, B; Mottas, M-L; Ma, K Y; Wong, E L; Man, M K L; Dani, K M; Barbiellini, B; Muntwiler, M; Jaouen, T; von Rohr, Fabian O; Monney, C (2020). Examining the surface phase diagram of IrTe2 with photoemission. Physical review B, 101(23):235120.
  - Forster, Yvonne M; Green, Jennifer Leigh; Khatiwada, Apeksha; Liberato, José Luiz; Narayana Reddy, Poli Adi; Salvino, Joseph M; Bienz, Stefan; Bigler, Laurent; dos Santos, Wagner Ferreira; Karklin Fontana, Andréia Cristina (2020). Elucidation of the Structure and Synthesis of Neuroprotective Low Molecular Mass Components of the Parawixia bistriata Spider Venom. ACS Chemical Neuroscience, 11(11):1573-1596.
  - Sieber, Simon; Daeppen, Christophe; Jenul, Christian; Mannancherril, Vidya; Eberl, Leo; Gademann, Karl (2020). Biosynthesis and Structure Activity Relationship Investigations of the Diazeniumdiolate Antifungal Agent Fragin. Chembiochem, 21(11):1587-1592.
  - Fernandez-Teran, Ricardo; Ruf, Jeannette; Hamm, Peter (2020). Vibrational Couplings in Hydridocarbonyl Complexes: A 2D-IR Perspective. Inorganic Chemistry, 59(11):7721-7726.
  - Senior, Levi; Linden, Anthony (2020). Halobismuth(III) salts with substituted aminopyridinium cations. Acta Crystallographica. Section C: Structural Chemistry, 76(6):562-571.
  - Linden, Anthony (2020). Obtaining the best results: aspects of data collection, model finalization and interpretation of results in small-molecule crystal-structure determination. Acta Crystallographica. Section E: Structure Reports Online, 76(6):765-775.
  - Senior, Levi; Linden, Anthony (2020). The missing crystal structure in the series of N,N′,N′′-tris(pyridin-2-yl)benzene-1,3,5-tricarboxamides: the 2-pyridinyl derivative. Acta Crystallographica. Section E: Structure Reports Online, 76(6):776-779.
  - Dallinger, Reinhard; Zerbe, Oliver; Baumann, Christian; Egger, Bernd; Capdevila, Merce; Palacios, Oscar; Albalat, Ricard; Calatayud, Sara; Ladurner, Peter; Schlick-Steiner, Birgit C; Steiner, Florian M; Pedrini-Martha, Veronica; Lackner, R; Lindner, Herbert; Dvorak, M; Niederwanger, Michael (2020). Metallomics reveals a persisting impact of cadmium on the evolution of metal-selective snail metallothioneins. Metallomics, 12(5):702-720.
  - Grau, Sergi; Schilling, Mauro; Moonshiram, Dooshaye; Benet‐Buchholz, Jordi; Luber, Sandra; Llobet, Antoni; Gimbert‐Suriñach, Carolina (2020). Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways. ChemSusChem, 13(10):2745-2752.
  - Kühne, Thomas D; Iannuzzi, Marcella; Del Ben, Mauro; Rybkin, Vladimir V; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z; Schütt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; Chulkov, Sergey; Bani-Hashemian, Mohammad Hossein; Weber, Valéry; Borštnik, Urban; Taillefumier, Mathieu; Jakobovits, Alice Shoshana; Lazzaro, Alfio; Pabst, Hans; Müller, Tiziano; Schade, Robert; Guidon, Manuel; Andermatt, Samuel; et al; Hehn, Anna; Bussy, Augustin; Belleflamme, Fabian; VandeVondele, Joost; Hutter, Jürg (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19):194103.
  - Alzeer, Jawad; Abou Hadeed, Khaled; Basar, Hayriye; Al-Razem, Fawzi; Abdel-Wahhab, Mosaad A; Alhamdan, Yousef (2020). Cannabis and Its Permissibility Status. Cannabis and Cannabinoid Research:Epub ahead of print.
  - Lan, Jinggang; Rybkin, Vladimir V; Iannuzzi, Marcella (2020). Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces. Journal of Physical Chemistry Letters, 11(9):3724-3730.
  - Karges, Johannes; Blacque, Olivier; Gasser, Gilles (2020). Metal dipyrrin complexes as potential photosensitizers for photodynamic therapy. Inorganica Chimica Acta, 505:119482.
  - Fay, Rachael; Linden, Anthony; Holland, Jason P (2020). PhotoTag: Photoactivatable Fluorophores for Protein Labeling. Organic Letters, 22(9):3499-3503.
  - Dorst, Andrea; Jung, Erik; Gademann, Karl (2020). Recent Advances in Mode of Action and Biosynthesis Studies of the Clinically Used Antibiotic Fidaxomicin. CHIMIA International Journal for Chemistry, 74(4):270-273.
  - Yadav, Prerna; Zelder, Felix Hubertus (2020). Metal-Salen-based Probes for the Selective Detection of Phosphates via a Disassembly Approach. CHIMIA International Journal for Chemistry, 74(4):252-256.
  - Le, Ngoc An; Kuo, Willy; Müller, Bert; Kurtcuoglu, Vartan; Spingler, Bernhard (2020). Crosslinkable polymeric contrast agent for high-resolution X-ray imaging of the vascular system. Chemical Communications, 56(44):5885-5888.
  - Al-Wahaibi, Lamya H; Alvarez, Natalia; Blacque, Olivier; Veiga, Nicolás; Al-Mutairi, Aamal A; El-Emam, Ali A (2020). Synthesis and Structure Insights of Two Novel Broad-Spectrum Antibacterial Candidates Based on (E)-N′-[(Heteroaryl)methylene]adamantane-1-carbohydrazides. Molecules, 25(8):1934.
  - Yadav, Prerna; Jakubaszek, Marta; Spingler, Bernhard; Goud, Bruno; Gasser, Gilles; Zelder, Felix (2020). FeIII–salen based Probes for the Selective and Sensitive Detection of E450 in Foodstuff. Chemistry - A European Journal, 26(25):5717-5723.
  - Schilling, Mauro; Cunha, Richard A; Luber, Sandra (2020). Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques. Journal of Chemical Theory and Computation, 16(4):2436-2449.
  - Karges, Johannes; Heinemann, Franz; Jakubaszek, Marta; Maschietto, Federica; Subecz, Chloé; Dotou, Mazzarine; Vinck, Robin; Blacque, Olivier; Tharaud, Mickaël; Goud, Bruno; Viñuelas Zahínos, Emilio; Spingler, Bernhard; Ciofini, Ilaria; Gasser, Gilles (2020). Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy. Journal of the American Chemical Society, 142(14):6578-6587.
  - Anliker, Sabine; Loos, Martin; Comte, Rahel; Ruff, Matthias; Fenner, Kathrin; Singer, Heinz (2020). Assessing Emissions from Pharmaceutical Manufacturing Based on Temporal High-Resolution Mass Spectrometry Data. Environmental Science & Technology, 54(7):4110-4120.
  - Dubois, Valentin; Serrano, Diana; Zhang, Xiaotian; Seeger, Stefan (2020). Structure Analysis of Amyloid Aggregates at Lipid Bilayers by Supercritical Angle Raman Microscopy. Analytical Chemistry, 92(7):4963-4970.
  - Weder, Nicola; Probst, Benjamin; Sévery, Laurent; Fernández-Terán, Ricardo J; Beckord, Jan; Blacque, Olivier; Tilley, S David; Hamm, Peter; Osterwalder, Jürg; Alberto, Roger (2020). Mechanistic insights into photocatalysis and over two days of stable H2 generation in electrocatalysis by a molecular cobalt catalyst immobilized on TiO2. Catalysis Science & Technology, 10(8):2549-2560.
  - Dorst, Andrea; Gademann, Karl (2020). Chemistry and Biology of the Clinically Used Macrolactone Antibiotic Fidaxomicin. Helvetica Chimica Acta, 103(4):e2000038.
  - Kapil, Venkat; Wilkins, David M; Lan, Jinggang; Ceriotti, Michele (2020). Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. Journal of Chemical Physics, 152(12):124104.
  - Zhang, Xiaofu; Winter, Natascha; Witteveen, Catherine; Moehl, Thomas; Xiao, Yuan; Krogh, Fabio; Schilling, Andreas; von Rohr, Fabian O (2020). Preparation and characterization of high-entropy alloy (TaNb)1−x(ZrHfTi)x superconducting films. Physical Review Research, 2(1):013375.
  - Huangfu, Shangxiong; Jakub, Gawryluk Dariusz; Zhang, Xiaofu; Blacque, Olivier; Puphal, Pascal; Pomjakushina, Ekaterina; von Rohr, Fabian O; Schilling, Andreas (2020). Anisotropic character of the metal-to-metal transition in Pr4Ni3O10. Physical review B, 101(10):104104.
  - Mansfeldt, Cresten; Deiner, Kristy; Mächler, Elvira; Fenner, Kathrin; Eggen, Rik I L; Stamm, Christian; Schönenberger, Urs; Walser, Jean-Claude; Altermatt, Florian (2020). Microbial community shifts in streams receiving treated wastewater effluent. Science of the Total Environment, 709:135727.
  - Fenner, Kathrin; Screpanti, Claudio; Renold, Peter; Rouchdi, Marwa; Vogler, Bernadette; Rich, Stephanie (2020). Comparison of Small Molecule Biotransformation Half-Lives between Activated Sludge and Soil: Opportunities for Read-Across?. Environmental Science & Technology, 54(6):3148-3158.
  - Siol, Sebastian; Ott, Noémie; Beall, Casey; Stiefel, Michael; Unutulmazsoy, Yeliz; Döbeli, Max; Tilley, S David; Schmutz, Patrik; Jeurgens, Lars P H; Cancellieri, Claudia (2020). A combinatorial guide to phase formation and surface passivation of tungsten titanium oxide prepared by thermal oxidation. Acta Materialia, 186:95-104.
  - Zeman, Otto E O; Von Rohr, Fabian O; Neudert, Lukas; Schnick, Wolfgang (2020). Facile One‐step Synthesis of Zn1–xMnxSiN2 Nitride Semiconductor Solid Solutions via Solid‐state Metathesis Reaction. Zeitschrift für Anorganische und Allgemeine Chemie, 646(4):228-233.
  - Sieber, Simon; Grendelmeier, Simone M; Harris, Lonnie A; Mitchell, Douglas A; Gademann, Karl (2020). Microviridin 1777: A Toxic Chymotrypsin Inhibitor Discovered by a Metabologenomic Approach. Journal of natural products, 83(2):438-446.
  - Beucher, Hélène; Kumar, Sudhir; Merino, Estíbaliz; Hu, Wei-Hsu; Stemmler, Gerrit; Cuesta-Galisteo, Sergio; González, Jorge A; Jagielski, Jakub; Shih, Chih-Jen; Nevado, Cristina (2020). Highly Efficient Green Solution Processable Organic Light-Emitting Diodes Based on a Phosphorescent κ3-(N^C^C)Gold(III)-Alkynyl Complex. Chemistry of Materials, 32(4):1605-1611.
  - Zhao, Yonggui; Mavrokefalos, Christos K; Zhang, Ping; Erni, Rolf; Li, Jingguo; Triana, Carlos A; Patzke, Greta R (2020). Self-Templating Strategies for Transition Metal Sulfide Nanoboxes as Robust Bifunctional Electrocatalysts. Chemistry of Materials, 32(4):1371-1383.

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