Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera-Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Río Chanona, Matthew L. Evans, Jarvist M. Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok (Mimi) Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang and Kim E. Jelfs

Chem. Soc. Rev., 2025, 54, 5433
DOI: 10.1039/D5CS00146C

Atom-based machine learning for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and chemical stability

Nicolai Ree, Jan M. Wollschläger, Andreas H. Göller and Jan H. Jensen

Chem. Sci., 2025, 16, 5676
DOI: 10.1039/D4SC07297A

Quantifying the enamine-type nucleophilic reactivity of α-aryl vinyl azides

Prabaharan Thiruvengetam, Jan Brossette, Christoph Gross, Hendrik Zipse and Armin R. Ofial

Chem. Commun., 2026, 62, 5041
DOI: 10.1039/D6CC00190D

Unveiling CO2 reactivity with data-driven methods

Maike Eckhoff, Kerstin L. Bublitz and Jonny Proppe

Digital Discovery, 2025, 4, 868
DOI: 10.1039/D5DD00020C

S‐Aryl Substitution Enhances Acidity of the 1,2,4‐Triazolium Scaffold

Matthew S. Smith, Toby J. Blundell, Ian Hickson and AnnMarie C. O'Donoghue

Eur J Org Chem, 2024, 27
DOI: 10.1002/ejoc.202400753

Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner and Mikhail Kabeshov

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202510533

Divergent Metabolic Fates of Aromatic Amino Acid-Derived Isomers: Insights from Ex Vivo Metabolomics and HDX-HRMS/MS-Based Resolution of Tautomers

Michael W. Christopher, Aiden C. Ericson, Alexander C. Klug, Rhoel R. Dinglasan, Boone M. Prentice and Timothy J. Garrett

Anal. Chem., 2024, 96, 16917
DOI: 10.1021/acs.analchem.4c03862

Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner and Mikhail Kabeshov

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202510533

Defining the Synthetic Scope of ortho‐Quinone Methides by Quantifying their Electrophilicity

Christoph Gross, Andreas Eitzinger, Nathalie Hampel, Peter Mayer and Armin R. Ofial

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202403785

Conceptual density functional theory in drug discovery: an overview

Hemangini Rohit and Hiteshi Tandon

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06487-5

Automated DFT-Machine Learning Integration Enables Data-Efficient and Generalizable Feasibility Predictions in Metallaphotoredox sp2–sp3 Cross-Coupling Reactions

Michele Assante, Sara Pahlen, Brenda Pijper, Lili Cao, Ole Specht, Nadja Simeth, Alexei Lapkin, Clive Green, Ola Engkvist, Giulia Bergonzini and Mikhail Kabeshov

ACS Catal., 2026, 16, 3547
DOI: 10.1021/acscatal.5c07857

Synthesis, structural characterization of phenoxo-bridged zinc(II) complexes and their binding interaction with the spike protein of SARS-CoV-2

Bhaskar Banerjee, Afsar Ali, Rajaneesh K. Verma, Mridula Guin, Pooja Sharma, Tanmoy Chakravorty, S. P. Jagannath, Ashish K. Asatkar, Vivek Srivastava, Ankush Yadav, Vinay K. Verma and Ram Chandra Singh

Phosphorus, Sulfur, and Silicon and the Related Elements, 2024, 199, 406
DOI: 10.1080/10426507.2024.2354748

Relevance and Potential Applications of C2‐Carboxylated 1,3‐Azoles

Kerrin Janssen, Johannes Kirchmair and Jonny Proppe

ChemMedChem, 2024, 19
DOI: 10.1002/cmdc.202400307

Identification of Linalool Glycosides in Green Coffee Beans (Coffea arabica)

Ban Khalil Ali

J Anal Chem, 2025, 80, 372
DOI: 10.1134/S1061934824701855

CSMILES: A Compact, Human-Readable SMILES Extension for Conformations

James W. Furness, Kevin B. Moore and Art Bochevarov

J. Chem. Inf. Model., 2025, 65, 10289
DOI: 10.1021/acs.jcim.5c01613

pKalculator: A pKa predictor for C–H bonds

Rasmus M Borup, Nicolai Ree and Jan H Jensen