Recent Publications

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- 2019
  - Mattiat, Johann; Luber, Sandra (2019). Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. Journal of Chemical Physics, 151(23):234110.
  - Dubois, Valentin; Serrano, Diana; Seeger, Stefan (2019). Amyloid-β Peptide–Lipid Bilayer Interaction Investigated by Supercritical Angle Fluorescence. ACS Chemical Neuroscience, 10(12):4776-4786.
  - Mlostoń, Grzegorz; Celeda, Malgorzata; Jasiński, Marcin; Urbaniak, Katarzyna; Boratynski, Przemyslaw J; Schreiner, Peter R.; Heimgartner, Heinz (2019). 2-Unsubstituted Imidazole N-Oxides as Novel Precursors of Chiral 3-Alkoxyimidazol-2-ylidenes Derived from trans-1,2-Diaminocyclohexane and Other Chiral Amino Compounds. Molecules, 24:4398.
  - Muechler, Lukas; Guguchia, Zurab; Orain, Jean-Christophe; Nuss, Jürgen; Schoop, Leslie M; Thomale, Ronny; von Rohr, Fabian O (2019). Superconducting order parameter of the nodal-line semimetal NaAlSi. APL Materials, 7(12):121103.
  - Kliuiev, Pavel; Zamborlini, Giovanni; Jugovac, Matteo; Gurdal, Yeliz; von Arx, Karin; Waltar, Kay; Schnidrig, Stephan; Alberto, Roger; Iannuzzi, Marcella; Feyer, Vitaliy; Hengsberger, Matthias; Osterwalder, Jürg; Castiglioni, Luca (2019). Combined orbital tomography study of multi-configurational molecular adsorbate systems. Nature Communications, 10(1):5255.
  - Urgel, José I; Mishra, Shantanu; Hayashi, Hironobu; Wilhelm, Jan; Pignedoli, Carlo A; Di Giovannantonio, Marco; Widmer, Roland; Yamashita, Masataka; Hieda, Nao; Ruffieux, Pascal; Yamada, Hiroko; Fasel, Roman (2019). On-surface light-induced generation of higher acenes and elucidation of their open-shell character. Nature Communications, 10(1):861.
  - Schmidt, Olivia P; Jurt, Simon; Johannsen, Silke; Karimi, Ashkan; Sigel, Roland K O; Luedtke, Nathan W (2019). Concerted dynamics of metallo-base pairs in an A/B-form helical transition. Nature Communications, 10:4818.
  - Guguchia, Zurab; Gawryluk, Dariusz J; Brzezinska, Marta; Tsirkin, Stepan S; Khasanov, Rustem; Pomjakushina, Ekaterina; von Rohr, Fabian O; Verezhak, Joel A T; Hasan, M Zahid; Neupert, Titus; Luetkens, Hubertus; Amato, Alex (2019). Nodeless superconductivity and its evolution with pressure in the layered dirac semimetal $2M-WS_2$. npj Quantum Materials, 4(1):50.
  - Vaz da Cruz, Vinícius; Gel’mukhanov, Faris; Eckert, Sebastian; Iannuzzi, Marcella; Ertan, Emelie; Pietzsch, Annette; Couto, Rafael C; Niskanen, Johannes; Fondell, Mattis; Dantz, Marcus; Schmitt, Thorsten; Lu, Xingye; McNally, Daniel; Jay, Raphael M; Kimberg, Victor; Föhlisch, Alexander; Odelius, Michael (2019). Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering. Nature Communications, 10(1):1013.
  - Pei, Xiaokun; Bürgi, Hans-Beat; Kapustin, Eugene A; Liu, Yuzhong; Yaghi, Omar M (2019). Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules. Journal of the American Chemical Society, 141(47):18862-18869.
  - Liu, Shanqiu; Zhang, Xiaotian; Seeger, Stefan (2019). Solvent-Free Fabrication of Flexible and Robust Superhydrophobic Composite Films with Hierarchical Micro/Nanostructures and Durable Self-Cleaning Functionality. ACS applied materials & interfaces, 11(47):44691-44699.
  - Jiang, Tao; Zhang, Kang; Shen, Yunjun; Hamdaoui, Mustapha; Dontha, Rakesh; Liu, Jiyong; Spingler, Bernhard; Duttwyler, Simon (2019). The 12-ethynylmonocarba-closo-dodecaborate anion as a versatile ligand for Cu(i) alkyne and heterobimetallic Cu(i)/M(ii) (M = Pd, Pt) alkynide complexes. Dalton Transactions, 48(46):17192-17199.
  - Beil, Andrea; Jurt, Simon; Walser, Reto; Schönhut, Tanja; Güntert, P; Palacios, Oscar; Atrian, Silvia; Capdevila, Merce; Dallinger, Reinhard; Zerbe, O (2019). The Solution Structure and Dynamics of Cd-Metallothionein from Helix pomatia Reveal Optimization for Binding Cd over Zn. Biochemistry, 58(45):4570-4581.
  - Wuillemin, Michel A; Reber, Michael J; Fox, Thomas; Spingler, Bernhard; Brühwiler, Dominik; Alberto, Roger; Braband, Henrik (2019). Towards 99mTc- and Re-Based Multifunctional Silica Platforms for Theranostic Applications. Inorganics, 7(11):134.
  - Alberto, Roger; Iannuzzi, Marcella; Gurdal, Yeliz; Probst, Benjamin (2019). [CoII(BPyPy2COH)(OH2)2]2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates. CHIMIA International Journal for Chemistry, 73(11):906-912.
  - Triana, Carlos A; Moré, René; Bloomfield, Aaron J; Petrović, Predrag V; Ferrón, Sara Goberna; Stanley, George; Zarić, Snežana D; Fox, Thomas; Brothers, Edward N; Sheehan, Stafford W; Anastas, Paul T; Patzke, Greta R (2019). Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst. Matter, 1(5):1354-1369.
  - Mattiat, J; Luber, Sandra (2019). Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence. Chemical Physics, 527:110464.
  - Luber, Sandra (2019). Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik. Nachrichten aus der Chemie, 67(11):61-64.
  - Huang, Huaiyi; Banerjee, Samya; Qiu, Kangqiang; Zhang, Pingyu; Blacque, Olivier; Malcomson, Thomas; Paterson, Martin J; Clarkson, Guy J; Staniforth, Michael; Stavros, Vasilios G; Gasser, Gilles; Chao, Hui; Sadler, Peter J (2019). Targeted photoredox catalysis in cancer cells. Nature Chemistry, 11(11):1041-1048.
  - von Rohr, F O; Orain, J-C; Khasanov, R; Witteveen, C; Shermadini, Z; Nikitin, A; Chang, J; Wieteska, A R; Pasupathy, A N; Hasan, M Z; Amato, A; Luetkens, H; Uemura, Y J; Guguchia, Z (2019). Unconventional scaling of the superfluid density with the critical temperature in transition metal dichalcogenides. Science Advances, 5(11):eaav8465.
  - Brown, Christopher J M; Gotsbacher, Michael P; Holland, Jason P; Codd, Rachel (2019). endo-Hydroxamic Acid Monomers for the Assembly of a Suite of Non-native Dimeric Macrocyclic Siderophores Using Metal-Templated Synthesis. Inorganic Chemistry, 58(20):13591-13603.
  - Schneider, Lukas; Larocca, Michele; Wu, Wenyu; Babu, Vipin; Padrutt, Roxane; Slyshkina, Ekaterina; König, Christiane; Ferrari, Stefano; Spingler, Bernhard (2019). Exocyclically metallated tetrapyridinoporphyrazine as a potential photosensitizer for photodynamic therapy. Photochemical & Photobiological Sciences, 18(11):2792-2803.
  - Naumov, Pavel; Huangfu, Shangxiong; Wu, Xianxin; Schilling, Andreas; Thomale, Ronny; Felser, Claudia; Medvedev, Sergey; Jeschke, Harald O; von Rohr, Fabian O (2019). Large resistivity reduction in mixed-valent CsAuBr3 under pressure. Physical review. B, 100(15):155113.
  - Karges, Johannes; Basu, Uttara; Blacque, Olivier; Chao, Hui; Gasser, Gilles (2019). Polymeric Encapsulation of Novel Homoleptic Bis(dipyrrinato) Zinc(II) Complexes with Long Lifetimes for Applications as Photodynamic Therapy Photosensitisers. Angewandte Chemie Internationale Edition, 58(40):14334-14340.
  - Frieß, Sibylle; Herrera, Alberto; Linden, Anthony; Heinemann, Frank W; Dorta, Romano (2019). Towards enantiopure macrocyclic trans-dinucleating hemilabile P-Alkene ligands: Syntheses, structures, and Chiral Pd-Complexes. Journal of Organometallic Chemistry, 898:120876.
  - Šolomek, Tomáš; Ravat, Prince; Juricek, Michal (2019). ‘Forbidden’ Electrocyclizations of Diradicaloids. Trends in Chemistry, 1(7):705-706.
  - Ni, Lubin; Güttinger, Robin; Triana, C A; Spingler, Bernhard; Baldridge, Kim K; Patzke, Greta R (2019). Pathways towards true catalysts: computational modelling and structural transformations of Zn-polyoxotungstates. Dalton Transactions, 48(35):13293-13304.
  - Gut, Melanie; Holland, Jason P (2019). Synthesis and Photochemical Studies on Gallium and Indium Complexes of DTPA-PEG3-ArN3 for Radiolabeling Antibodies. Inorganic Chemistry, 58(18):12302-12310.
  - Karges, Johannes; Blacque, Olivier; Chao, Hui; Gasser, Gilles (2019). Polymeric Bis(dipyrrinato) Zinc(II) Nanoparticles as Selective Imaging Probes for Lysosomes of Cancer Cells. Inorganic Chemistry, 58(18):12422-12432.
  - Grieco, Gabriele; Blacque, Olivier (2019). Solution and Solid-State Structure of the First NHC-Substituted Rhenium Heptahydrides. European Journal of Inorganic Chemistry, 2019(34):3810-3819.
  - Vijselaar, Wouter; Kunturu, Pramod Patil; Moehl, Thomas; Tilley, S David; Huskens, Jurriaan (2019). Tandem Cuprous Oxide/Silicon Microwire Hydrogen-Evolving Photocathode with Photovoltage Exceeding 1.3 V. ACS Energy Letters, 4(9):2287-2294.
  - Zabka, Wolf-Dietrich; Musso, Tiziana; Mosberger, Mathias; Novotny, Zbynek; Totani, Roberta; Iannuzzi, Marcella; Probst, Benjamin; Alberto, Roger; Osterwalder, Jürg (2019). Comparative Study of the Different Anchoring of Organometallic Dyes on Ultrathin Alumina. Journal of Physical Chemistry C, 123(36):22250-22260.
  - Ribar, Peter; Šolomek, Tomáš; Juricek, Michal (2019). Gram-Scale Synthesis and Supramolecular Complex of Precursors of Clar’s Hydrocarbon Triangulene. Organic Letters, 21(17):7124-7128.
  - Miroslavov, Alexander E; Britvin, Sergey N; Braband, Henrik; Alberto, Roger; Stepanova, Ekaterina S; Shevyakova, Anna P; Sidorenko, Georgy V; Lumpov, Alexander A (2019). Water-soluble carbonyl complexes of 99Tc(I) and Re(I) with adamantane-cage aminophosphines PTA and CAP. Journal of Organometallic Chemistry, 896:83-89.
  - Karges, Johannes; Blacque, Olivier; Jakubaszek, Marta; Goud, Bruno; Goldner, Philippe; Gasser, Gilles (2019). Systematic investigation of the antiproliferative activity of a series of ruthenium terpyridine complexes. Journal of Inorganic Biochemistry, 198:110752.
  - Karges, Johannes; Blacque, Olivier; Goldner, Philippe; Chao, Hui; Gasser, Gilles (2019). Towards Long Wavelength Absorbing Photodynamic Therapy Photosensitizers via the Extension of a [Ru(bipy)3]2+ Core. European Journal of Inorganic Chemistry, 2019(32):3704-3712.
  - Han, Ruocheng; Rempfer, Katharina; Zhang, Miao; Dobbek, Holger; Zouni, Athina; Dau, Holger; Luber, Sandra (2019). Investigating the Structure and Dynamics of Apo‐Photosystem II. ChemCatChem, 11(16):4072-4080.
  - Oppelt, Kerstin; Fernández-Terán, Ricardo; Pfister, Rolf; Hamm, Peter (2019). Geminate Recombination versus Cage Escape in the Reductive Quenching of a Re(I) Carbonyl Complex on Mesoporous ZrO2. Journal of Physical Chemistry C, 123(32):19952-19961.
  - Mosberger, Mathias; Probst, Benjamin; Spingler, Bernhard; Alberto, Roger (2019). Influence of Hetero-Biaryl Ligands on the Photo-Electrochemical Properties of [ReINCS(N∩N)(CO)3]-Type Photosensitizers. European Journal of Inorganic Chemistry, 2019(30):3518-3525.
  - Li, Jingguo; Wan, Wenchao; Triana, C A; Novotny, Zbynek; Osterwalder, Jürg; Erni, Rolf; Patzke, Greta R (2019). Dynamic Role of Cluster Cocatalysts on Molecular Photoanodes for Water Oxidation. Journal of the American Chemical Society, 141(32):12839-12848.
  - Hamm, Peter (2019). Velocity echoes in water. Journal of Chemical Physics, 151(5):054505.
  - Ma, KeYuan; Lago, Jorge; von Rohr, Fabian O (2019). Superconductivity in the η-carbide-type oxides Zr4Rh2Ox. Journal of Alloys and Compounds, 796:287-292.
  - Zhang, Xiaotian; Liu, Shanqiu; Salim, Alma; Seeger, Stefan (2019). Hierarchical Structured Multifunctional Self‐Cleaning Material with Durable Superhydrophobicity and Photocatalytic Functionalities. Small, 15(34):1901822.
  - Ciardi, Gustavo; Berger, Arian; Hamm, Peter; Shalit, Andrey (2019). Signatures of Intra- and Intermolecular Vibrational Coupling in Halogenated Liquids Revealed by Two-Dimensional Raman-Terahertz Spectroscopy. Journal of Physical Chemistry Letters, 10(15):4463-4468.
  - Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Tribello, Gareth A; Banáš, Pavel; Barducci, Alessandro; Bernetti, Mattia; Bolhuis, Peter G; Bottaro, Sandro; Branduardi, Davide; Capelli, Riccardo; Carloni, Paolo; Ceriotti, Michele; Cesari, Andrea; Chen, Haochuan; Chen, Wei; Colizzi, Francesco; De, Sandip; De La Pierre, Marco; Donadio, Davide; Drobot, Viktor; Ensing, Bernd; Ferguson, Andrew L; Filizola, Marta; Fraser, James S; Fu, Haohao; Gasparotto, Piero; Gervasio, Francesco Luigi; Giberti, Federico; Gil-Ley, Alejandro; Giorgino, Toni; Heller, Gabriella T; Hocky, Glen M; Iannuzzi, Marcella; Invernizzi, Michele; Jelfs, Kim E; Jussupow, Alexander; Kirilin, Evgeny; Laio, Alessandro; Limongelli, Vittorio; et al (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8):670-673.
  - Zhang, Chao; Hutter, Jürg; Sprik, Michiel (2019). Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces. Journal of Physical Chemistry Letters, 10(14):3871-3876.
  - Jankovic, Brankica; Gulzar, Adnan; Zanobini, Claudio; Bozovic, Olga; Wolf, Steffen; Stock, Gerhard; Hamm, Peter (2019). Photocontrolling Protein–Peptide Interactions: From Minimal Perturbation to Complete Unbinding. Journal of the American Chemical Society, 141(27):10702-10710.
  - Alvarez, Ricardo; Schabert, Günter; Soydemir, Aysel; Wick, Lukas; Spitz, Urs; Spingler, Bernhard (2019). Nicotinamide Riboside Derivatives: Single Crystal Growth and Determination of X-ray Structures. Crystal Growth & Design, 19(7):4019-4028.
  - Zhang, Xiaotian; Seeger, Stefan (2019). Morphology Tuneable and Multifunctional Polystyrene‐Silicone Nano‐Composite Materials. ChemNanoMat, 5(7):964-971.
  - Schütz, Vadim; Bigler, Laurent; Girel, Sergey; Laschke, Laura; Sicker, Dieter; Schulz, Margot (2019). Conversions of Benzoxazinoids and Downstream Metabolites by Soil Microorganisms. Frontiers in Ecology and Evolution:7:238.

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