Recent Publications

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- 2022
  - Buhrke, David; Michael, Norbert; Hamm, Peter (2022). Vibrational couplings between protein and cofactor in bacterial phytochrome Agp1 revealed by 2D-IR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America, 119(31):e2206400119.
  - Çalış, İhsan; Ünlü, Ayşe; Uğurlu Aydın, Zübeyde; Dönmez, Ali A; Soliman Yusufoğlu, Hasan; Jurt, Simon; Linden, Anthony (2022). Xanthones and Xanthone $\textit{O}$‐$\textit{β}$‐D‐Glucosides from the Roots of $\textit{Polygala azizsancarii}$ Dönmez. Chemistry & Biodiversity, 19(8):e202200499.
  - Feng, Sheng-Jan; Schumer, Frank; Vandaele, Eva; Meola, Giuseppe; Kradolfer, Flavia; Luber, Sandra; Spingler, Bernhard (2022). Synthesis of Mesodiphenylhelianthrene from 1-Aminoanthraquinone and the Structural Elucidation of Its Endoperoxide Species after Irradiation. Organic Letters, 24(29):5266-5270.
  - Girel, Sergey; Schütz, Vadim; Bigler, Laurent; Dörmann, Peter; Schulz, Margot (2022). Bioactive Nitrosylated and Nitrated N-(2-hydroxyphenyl)acetamides and Derived Oligomers: An Alternative Pathway to 2-Amidophenol-Derived Phytotoxic Metabolites. Molecules, 27(15):4786.
  - Čavlović, Daniel; Häussinger, Daniel; Blacque, Olivier; Ravat, Prince; Juricek, Michal (2022). Nonacethrene Unchained: A Cascade to Chiral Contorted Conjugated Hydrocarbon with Two sp3-Defects. JACS Au, 2(7):1616-1626.
  - d'Orchymont, Faustine; Holland, Jason P (2022). Supramolecular Rotaxane-Based Multi-Modal Probes for Cancer Biomarker Imaging. Angewandte Chemie Internationale Edition, 61:e202204072.
  - Hoff, Lukas V; Chesnokov, Gleb A; Linden, Anthony; Gademann, Karl (2022). Mechanistic Studies and Data Science-Guided Exploration of Bromotetrazine Cross-Coupling. ACS Catalysis, 12:9226-9237.
  - Mališ, Momir; Vandaele, Eva; Luber, Sandra (2022). Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level. Journal of Chemical Theory and Computation, 18(7):4082-4094.
  - Hehn, Anna-Sophia; Sertcan, Beliz; Belleflamme, Fabian; Chulkov, Sergey K; Watkins, Matthew B; Hutter, Jürg (2022). Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods. Journal of Chemical Theory and Computation, 18(7):4186-4202.
  - Schade, Robert; Kenter, Tobias; Elgabarty, Hossam; Lass, Michael; Schütt, Ole; Lazzaro, Alfio; Pabst, Hans; Mohr, Stephan; Hutter, Jürg; Kühne, Thomas D; Plessl, Christian (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111:102920.
  - Liu, Shanqiu; Chen, Kangwei; Salim, Alma; Li, Jingguo; Bottone, Davide; Seeger, Stefan (2022). Printable and Versatile Superhydrophobic Paper via Scalable Nonsolvent Armor Strategy. ACS Nano, 16(6):9442-9451.
  - Woods, Joseph F; Gallego, Lucía; Pfister, Pauline; Maaloum, Mounir; Vargas Jentzsch, Andreas; Rickhaus, Michel (2022). Shape-assisted self-assembly. Nature Communications, 13:3681.
  - Desiante, Werner L; Carles, Louis; Wullschleger, Simon; Joss, Adriano; Stamm, Christian; Fenner, Kathrin (2022). Wastewater microorganisms impact the micropollutant biotransformation potential of natural stream biofilms. Water research, 217:118413.
  - Li, Xuecong; Yadav, Prerna; Spingler, Bernhard; Zelder, Felix Hubertus (2022). A CuII-Salicylidene Glycinato Complex for the Selective Fluorometric Detection of Homocysteine over 20 Proteinogenic Amino Acids. ChemistryOpen, 11(6):e202200106.
  - Prabhakar, Rajiv Ramanujam; Moehl, Thomas; Friedrich, Dennis; Kunst, Marinus; Shukla, Sudhanshu; Adeleye, Damilola; Damle, Vinayaka H; Siol, Sebastian; Cui, Wei; Gouda, Laxman; Suh, Jihye; Tischler, Yaakov R; van de Krol, Roel; Tilley, S David (2022). Sulfur-Treatment Passivates Bulk Defects in Sb2Se3 Photocathodes for Water Splitting. Advanced Functional Materials, 32(25):2112184.
  - Mlostoń, Grzegorz; Celeda, Malgorzata; Heimgartner, Heinz; Duda, Damian; Obijalska, Emilia; Jasiński, Marcin (2022). Synthesis and Selected Transformations of 2-Unsubstituted Imidazole N-Oxides Using a Ball-Milling Mechanochemical Approach. Catalysts, 12:589.
  - Williams, Elyse T; Hartrampf, Nina (2022). DMCCB Basel Symposium 2022: Intrinsically Disordered Proteins as Drug Targets, Online, 31st January, 2022. CHIMIA International Journal for Chemistry, 76(5):493.
  - Mousavi, Seyyed Jabbar; Berger, Arian; Hamm, Peter; Shalit, Andrey (2022). Low-frequency anharmonic couplings in bromoform revealed from 2D Raman-THz spectroscopy: From the liquid to the crystalline phase. Journal of Chemical Physics, 156(17):174501.
  - Rasmussen, Mads Georg; Jespersen, Malte Frydenlund; Blacque, Olivier; Mikkelsen, Kurt V; Juricek, Michal; Nielsen, Mogens Brøndsted (2022). Subphthalocyanine-triangulene dyads: Property tuning for light-harvesting device applications. WIREs Forensic Science, 10(5):1752-1762.
  - Anliker, Sabine; Santiago, Sergio; Fenner, Kathrin; Singer, Heinz (2022). Large-scale assessment of organic contaminant emissions from chemical and pharmaceutical manufacturing into Swiss surface waters. Water research, 215:118221.
  - Park, Jaemin; Yoon, Hyunseok; Lee, Dong-Yeop; Ji, Su Geun; Yang, Wooseok; Tilley, S David; Sung, Myeong-Chang; Park, Ik Jae; Tan, Jeiwan; Lee, Hyungsoo; Kim, Jin Young; Kim, Dong-Wan; Moon, Jooho (2022). Photovoltaic powered solar hydrogen production coupled with waste SO2 valorization enabled by MoP electrocatalysts. Applied Catalysis B: Environmental, 305:121045.
  - Cho, Choi-Fong; Farquhar, Charlotte E; Fadzen, Colin M; Scott, Benjamin; Zhuang, Pei; von Spreckelsen, Niklas; Loas, Andrei; Hartrampf, Nina; Pentelute, Bradley L; Lawler, Sean E (2022). A Tumor-Homing Peptide Platform Enhances Drug Solubility, Improves Blood–Brain Barrier Permeability and Targets Glioblastoma. Cancers, 14(9):2207.
  - Kumar, Chandan; Luber, Sandra (2022). Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials. Journal of Chemical Physics, 156(15):154104.
  - Sigel, Astrid; Sigel, Helmut; Sigel, Roland K O (2022). Coordination Chemistry of Nucleotides and Antivirally Active Acyclic Nucleoside Phosphonates, including Mechanistic Considerations. Molecules, 27(9):2625.
  - Ditler, Edward; Zimmermann, Tomáš; Kumar, Chandan; Luber, Sandra (2022). Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism. Journal of Chemical Theory and Computation, 18(4):2448-2461.
  - Vandaele, Eva; Mališ, Momir; Luber, Sandra (2022). The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase. Journal of Chemical Physics, 156(13):130901.
  - Göbel, Dominik; Míguez‐Lago, Sandra; Ruedas‐Rama, Maria Jose; Orte, Angel; Campaña, Araceli G; Juricek, Michal (2022). Circularly Polarized Luminescence of [6]Helicenes through Excited-State Intramolecular Proton Transfer. Helvetica Chimica Acta, 105(4):e202100221.
  - Earley, Daniel F; Guillou, Amaury; Klingler, Simon; Fay, Rachael; Gut, Melanie; d’Orchymont, Faustine; Behmaneshfar, Shamisa; Reichert, Linus; Holland, Jason P (2022). Charting the Chemical and Mechanistic Scope of Light-Triggered Protein Ligation. JACS Au, 2(3):646-664.
  - Yun, Juwon; Tan, Jeiwan; Jung, Young-Kwang; Yang, Wooseok; Lee, Hyungsoo; Ma, Sunihl; Park, Young Sun; Lee, Chan Uk; Niu, Wenzhe; Lee, Jeongyoub; Kim, Kyungmin; Tilley, David; Walsh, Aron; Moon, Jooho (2022). Interfacial Dipole Layer Enables High-Performance Heterojunctions for Photoelectrochemical Water Splitting. ACS Energy Letters, 7:1392-1402.
  - Alzeer, Jawad (2022). Halalopathy: Revival of Miraculous Cure and Creation of Favourable Circumstances for Cancer Therapy. Medicon Medical Sciences, 2(3):21-28.
  - Stein, Alina; Liang, Alexandria Deliz; Sahin, Reyhan; Ward, Thomas R (2022). Incorporation of metal-chelating unnatural amino acids into halotag for allylic deamination. Journal of Organometallic Chemistry, 962:122272.
  - Mani, Asma; Belgaied, Jamel Eddine; Gasser, Gilles; Blacque, Olivier (2022). Crystal structure of tris(4,7-diphenyl-1,10-phenanthroline-κ2N,N′)cobalt(III) tris(hexafluorophosphate) monohydrate. Acta Crystallographica. Section E: Structure Reports Online, 78(3):313-316.
  - Müller, Peter; Probst, Benjamin; Spingler, Bernhard; Blacque, Olivier; Alberto, Roger (2022). Polar Substituents Enable Efficient Catalysis for a Class of Cobalt Polypyridyl Hydrogen Evolving Catalysts. Helvetica Chimica Acta, 105(3):e202100237.
  - Rehm, Karoline; Vollenweider, Vera; Kümmerli, Rolf; Bigler, Laurent (2022). A comprehensive method to elucidate pyoverdines produced by fluorescent Pseudomonas spp. by UHPLC-HR-MS/MS. Analytical and Bioanalytical Chemistry, 414(8):2671-2685.
  - Ketkaew, Rangsiman; Creazzo, Fabrizio; Luber, Sandra (2022). Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space. Journal of Physical Chemistry Letters, 13(7):1797-1805.
  - Zu, Pengjuan; García‐García, Reinaldo; Schuman, Meredith Christine; Saavedra, Serguei; Melián, Carlos J (2022). Plant‐insect chemical communication in ecological communities: an information theory perspective. Journal of Systematics and Evolution:Epub ahead of print.
  - Li, Chengxi; Callahan, Alex J; Phadke, Kruttika S; Bellaire, Bryan; Farquhar, Charlotte E; Zhang, Genwei; Schissel, Carly K; Mijalis, Alexander J; Hartrampf, Nina; Loas, Andrei; Verhoeven, David E; Pentelute, Bradley L (2022). Automated Flow Synthesis of Peptide–PNA Conjugates. ACS Central Science, 8(2):205-213.
  - Blumberg, Markus; Al-Ameed, Karrar; Eiselt, Erik; Luber, Sandra; Mamat, Constantin (2022). Synthesis of Ionizable Calix[4]arenes for Chelation of Selected Divalent Cations. Molecules, 27(5):1478.
  - Stein, Frederick; Hutter, Jürg (2022). Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration. Journal of Chemical Physics, 156(7):074107.
  - Han, Ruocheng; Ketkaew, Rangsiman; Luber, Sandra (2022). A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra. Journal of Physical Chemistry. A, 126(6):801-812.
  - Wang, Yujia; Rickhaus, Michel; Blacque, Olivier; Baldridge, Kim K; Juricek, Michal; Siegel, Jay S (2022). Cooperative Weak Dispersive Interactions Actuate Catalysis in a Shape-Selective Abiological Racemase. Journal of the American Chemical Society, 144(6):2679-2684.
  - Rumo, Maxime; Pulkkinen, Aki; Ma, KeYuan; von Rohr, Fabian O; Muntwiler, Matthias; Monney, Claude (2022). Break of symmetry at the surface of IrTe2 upon phase transition measured by x-ray photoelectron diffraction. Journal of Physics: Condensed Matter, 34(7):075001.
  - Varkhedkar, Rajesh; Yang, Fan; Dontha, Rakesh; Zhang, Jianglin; Liu, Jiyong; Spingler, Bernhard; van der Veen, Stijn; Duttwyler, Simon (2022). Natural-Product-Directed Catalytic Stereoselective Synthesis of Functionalized Fused Borane Cluster–Oxazoles for the Discovery of Bactericidal Agents. ACS Central Science, 8(3):322-331.
  - Amiri Rudbari, Hadi; Saadati, Arezoo; Aryaeifar, Mahnaz; Blacque, Olivier; Cuevas-Vicario, Jose V; Cabral, Rui; Raposo, Luis R; Fernandes, Alexandra R (2022). Platinum(II) and Copper(II) complexes of asymmetric halogen-substituted [NNʹO] ligands: Synthesis, characterization, structural investigations and antiproliferative activity. Bioorganic Chemistry, 119:105556.
  - Varzaneh, Mahdi Ahmadi; Memarian, Hamid R; Rudbari, Hadi Amiri; Blacque, Olivier (2022). Nucleophilic ability of 5-aminopyrazoles in the multicomponent synthesis of pyrazolodihydropyridines and pyrazolodihydropyrimidines. Australian Journal of Chemistry, 75(3):181-196.
  - Ketkaew, Rangsiman; Creazzo, Fabrizio; Luber, Sandra (2022). Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods. Topics in Catalysis, 65(1-4):1-17.
  - Bozovic, Olga; Jankovic, Brankica; Hamm, Peter (2022). Using azobenzene photocontrol to set proteins in motion. Nature Reviews Chemistry, 6(2):112-124.
  - Monteiro, Bernardo; Leal, João Paulo; Mendes, Ricardo F; Almeida Paz, Filipe A; Linden, Anthony; Smetana, Volodymyr; Mudring, Anja V; Avó, João; Pereira, Cláudia C L (2022). Lanthanide-based complexes as efficient physiological temperature sensors. Materials Chemistry and Physics, 277:125424.
  - Pauletti, Michela; Rybkin, Vladimir V; Iannuzzi, Marcella (2022). Surface tension of liquids and binary mixtures from molecular dynamics simulations. Journal of Physics: Condensed Matter, 34(4):044003.
  - Nadeem, Qaisar; Battistin, Federica; Blacque, Olivier; Alberto, Roger (2022). Naphthalene Exchange in [Re(η6-napht)2]+ with Pharmaceuticals Leads to Highly Functionalized Sandwich Complexes [M(η6-pharm)2]+ (M=Re/99mTc). Chemistry - A European Journal, 28(5):e202103566.

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