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Theoretical and Computational Chemistry

Self-Supervised Learning for Molecular Property Prediction

Laurent Dillard

Theoretical and Computational Chemistry

Mechanistic Insights into the Rhodium-Catalyzed Aryl C–H Carboxylation

Mechanochemical solid state synthesis of a bifunctional copper(I)/N-heterocyclic carbene complex and its catalytic activity in hydrogenative transformations

Ina Remy-Speckmann, Birte Zimmermann, Mahadeb Gorai, Teichert Johannes, Martin Lerch

Theoretical and Computational Chemistry

Prediction of Protein pKa with Representation Learning

Hatice Gokcan, Olexandr Isayev

Organic Chemistry

Radical Ring-Opening of Oxetanes Enabled by Co-Catalysis

Aleksandra Potrząsaj, Michał Ociepa, Wojciech Chaładaj, Dorota Gryko

Biological and Medicinal Chemistry

Sandacrabins – Structurally unique antiviral RNA polymerase inhibitors from a rare myxobacterium

Chantal Bader, Fabian Panter, Ronald Garcia, Egor Tchesnokov, Sibylle Haid, Christine Walt, Cathrin Spröer, Alexander Kiefer, Matthias Götte, Jörg Overmann, Thomas Pietschmann, Rolf Müller

Inorganic Chemistry

Pyrimidoquinxoalinophenanthroline opens next chapter in design of bridging ligands for artificial photosynthesis

Jannik Brückmann, Carolin Müller, Tamar Maisuradze, Alexander Mengele, Djawed Nauroozi, Sven Fauth, Andreas Gruber, Stefanie Gräfe, Kerstin Leopold, Stephan Kupfer, Benjamin Dietzek-Ivansic, Sven Rau

Biological and Medicinal Chemistry

Accelerating AutoDock VINA with GPUs

Tang Shidi, Chen Ruiqi, Lin Mengru, Lin Qingde, Zhu Yanxiang, Wu Jiansheng, Hu Haifeng, Ling Ming

Theoretical and Computational Chemistry

Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface

John Herbert, Suranjan Paul

Organic Chemistry

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

Edward Sherer, Ansuman Bagchi, Birgit Kosjek, Kevin Maloney, Zhengwei Peng, Sandra Robaire, Robert Sheridan, Essam Metwally, Louis-Charles Campeau

Analytical Chemistry

A SARS-CoV-2 aptasensor based on electrochemical impedance spectroscopy and low-cost gold electrode substrates.

Perrine Lasserre, Banushan Balansethupathy, Vincent J. Vezza, Adrian Butterworth, Alexander MacDonald, Ewen O. Blair, Liam McAteer, Stuart Hannah, Andrew C. Ward, Paul A. Hoskisson, Alistair Longmuir, Steven J. Setford, Eoghan C. W. Farmer, Michael E. Murphy, Harriet Flynn, Damion K. Corrigan

[FeFe] Hydrogenase based Prototype Photosensitizer-Catalyst Dyad for Hydrogen Generation under Visible Light

Philipp Buday, Chizuru Kasahara, Elisabeth Hofmeister, Daniel Kowalczyk, Michael K. Farh, Saskia Riediger, Martin Schulz, Maria Wächtler, Shunsuke Furukawa, Masaichi Saito, Dirk Ziegenbalg, Stefanie Gräfe, Peter Bäuerle, Stephan Kupfer, Benjamin Dietzek-Ivanšić, Wolfgang Weigand

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