Dien, Vo Khuong Han, Nguyen Thi Su, Wu-Pei Lin, Ming-Fa
The three-dimensional ternary LiFeO2 compound presents various unusual essential properties. The main features are thoroughly explored by the density functional and many-body perturbation theory. The concise physical/chemical picture, the critical spin-polarizations and orbital hybridizations in the Li-O and Fe-O bonds, are clearly examined through...
Sharma, Gaurav Song, Lin Frank Merz, Kenneth M
Published in
Journal of chemical information and modeling
The recent outbreak of COVID-19 infection started in Wuhan, China, and spread across China and beyond. Since the WHO declared COVID-19 a pandemic (March 11, 2020), three vaccines and only one antiviral drug (remdesivir) have been approved (Oct 22, 2020) by the FDA. The coronavirus enters human epithelial cells by the binding of the densely glycosyl...
Schammer, Max Latz, Arnulf Horstmann, Birger
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be quantitatively determined by both experimental and theoretical methods, models the electrolyteon the nanoscale. In this ...
Plangger, Immanuel Wurst, Klaus Magauer, Thomas
Published in
Organic Letters
We present the first total synthesis of eight ent -pimaranes via a short and enantioselective route (11–16 steps). Key features of the divergent synthesis are a Sharpless asymmetric dihydroxylation, a Brønsted acid catalyzed cationic bicyclization, and a mild Rh-catalyzed arene hydrogenation for rapid access to a late synthetic branching point. Fro...
Kraushofer, Florian Haager, Lena Eder, Moritz Rafsanjani-Abbasi, Ali Jakub, Zdeněk Franceschi, Giada Riva, Michele Meier, Matthias Schmid, Michael Diebold, Ulrike
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Oxide-supported single-atom catalysts are commonly modelled as a metal atom substituting surface cation sites in a low-index surface. Adatoms with dangling bonds will inevitably coordinate molecules from the gas phase, and adsorbates such as water can affect both stability and catalytic activity. Here, we use scanning tunneling microscopy (STM), no...
Escobar Steinvall, Simon Stutz, Elias Z Paul, Rajrupa Zamani, Mahdi Leran, Jean-Baptiste Dimitrievska, Mirjana Fontcuberta I Morral, Anna
Published in
ACS applied energy materials
Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitigation is of great interest in photovoltaics as it opens up more material combinations for use ...
Bishop, Sam G. Hadden, John P. Alzahrani, Faris D. Hekmati, Reza Huffaker, Diana L. Langbein, Wolfgang W. Bennett, Anthony J.
A device that is able to produce single photons is a fundamental building block for a number of quantum technologies. Significant progress has been made in engineering quantum emission in the solid state, for instance, using semiconductor quantum dots as well as defect sites in bulk and two-dimensional materials. Here we report the discovery of a r...
Noah, Avia Alpern, Hen Singh, Sourabh Gutfreund, Alon Zisman, Gilad Feld, Tomer D. Vakahi, Atzmon Remennik, Sergei Paltiel, Yossi Huber, Martin E.
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CrGeTe3 (CGT) is a semiconducting vdW ferromagnet shown to possess magnetism down to a two-layer thick sample. Although CGT is one of the leading candidates for spintronics devices, a comprehensive analysis of CGT thickness dependent magnetization is currently lacking. In this work, we employ scanning SQUID-on-tip (SOT) microscopy to resolve the ma...
Najer, Adrian Blight, Joshua Ducker, Catherine B. Gasbarri, Matteo Brown, Jonathan C. Che, Junyi Høgset, Håkon Saunders, Catherine Ojansivu, Miina Lu, Zixuan
...
Published in
ACS Central Science
Many viruses, including HSV-2 and SARS-CoV-2, and malaria parasites use the same host cell receptors for initial interaction. We designed host-mimicking nanoparticles to inhibit varied pathogens.
Pillaiyar, Thanigaimalai Flury, Philipp Krüger, Nadine Su, Haixia Schäkel, Laura Barbosa Da Silva, Elany Eppler, Olga Kronenberger, Thales Nie, Tianqing Luedtke, Stephanie
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Published in
Journal of medicinal chemistry
The main protease (Mpro, 3CLpro) of SARS-CoV-2 is an attractive target in coronaviruses because of its crucial involvement in viral replication and transcription. Here, we report on the design, synthesis, and structure-activity relationships of novel small-molecule thioesters as SARS-CoV-2 Mpro inhibitors. Compounds 3w and 3x exhibited excellent SA...