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Theoretical and Computational Chemistry

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

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Biological and Medicinal Chemistry

Antileishmanial and Antitoxoplasmal Activities of 1,4-dihydropyridines

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Theoretical and Computational Chemistry

Iodine in the Atmosphere II: Cluster Formation Potential of Iodine Oxyacids and Iodine Oxides

Morten Engsvang, Jonas Elm

Biological and Medicinal Chemistry

Synthesis and Biological Evaluation of Thiosemicarbazone-based Antibody-Drug Conjugates

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Organic Chemistry

Synthesis and evaluation of pseudoglucosinolates (psGSLs) releasing isothiocyanates (ITCs) in the presence of azoreductases

Aishi Chakrabarti, Charity S. G. Ganskow, Mervic D. Kagho, Claire C. Jimidar, Lorenz Wiese, Neslihan Beyazit, Ulrike Beutling, Margarita Seeger, Silvana Smits, Stella Nyström, Anne Farewell, Anett Schallmey, Mark Brönstrup, Philipp Klahn

Organic Chemistry

Reaction network analysis of organochloride mediated oxidation induced by ionizing radiation

Juncheng Liu, Bing Xu, Evgeny Uslamin, Evgeny Pidko, Antonia Denkova, Rienk Eelkema

Materials Chemistry

Aggregation-Induced Effects on the Nonradiative Recombination Dynamics of Inverted Singlet-Triplet Heptazine-Based Materials

Laure de Thieulloy, Robson Oliboni, Piotr de Silva, Luis Rego

Chemical Education

The Analogous Degradation Pathways of Oxidative Hair dyes and Melanin: An Analysis of Conjugated Bonds, Hair Color, and How it Lightens

Robin (Bobbi) DeBerard

Operando Spectroscopic Insights into the Key Role of Phase Engineering in Cobalt Diselenide for Overall Water Electrolysis

Yonggui Zhao, Nanchen Dongfang, Rolf Erni, Marcella Iannuzzi, Greta R. Patzke

Theoretical and Computational Chemistry

Facet-dependent polaron stability in photocatalysis by SrTiO3: A constrained DFT study

Tatsuya Joutsuka

Chemical Engineering and Industrial Chemistry

Graphically-Defined Model Reactions are Extensible, Accurate, and Systematically Improvable

Qiyuan Zhao, Veerupaksh Singla, Hsuan-Hao Hsu, Brett Savoie

Theoretical and Computational Chemistry

Exploring BERT for Reaction Yield Prediction: Evaluating the Impact of Tokenization, Molecular Representation, and Pre-training Data Augmentation

Adrian Krzyzanowski, Stephen Pickett, Peter Pogány

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