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2025

Zwitterionic Heavier Pnictinidenes in Redox Catalysis

Authors: Selwin Fernando, Yi Chen Chan, Sergio Fernandez, Enric Sabater, Graham Tizzard, Simon J. Coles, Diego M. Andrada, Oriol Planas

Angewandte Chemie International Edition, 2025, 64, 34

DOI: 10.1002/anie.202505697

Enantioconvergent benzylic C(sp 3 )‒N coupling with a copper-substituted nonheme enzyme

Authors: Xuzhong Shen, Xiahe Chen, Yihang Xiao, Jesse B. Brown, James G. Zhang, Xinyuan Ji, Jinyan Rui, Marc Garcia-Borràs, Yi Rao, Yunfang Yang, Xiongyi Huang

Science, 2025, 389, 6761, 741-746

DOI: 10.1126/science.adt5986

Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds

Authors: Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald

Journal of the American Chemical Society, 2025, 147, 32, 29399-29412

DOI: 10.1021/jacs.5c09511

Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

Computationally Designed Peroxygenases That Exhibit Diverse and Selective Terpene Oxyfunctionalization

Authors: Judith Münch, Jordi Soler, Ofir Gildor-Cristal, Sarel J. Fleishman, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2025, 15, 15, 12741-12755

DOI: 10.1021/acscatal.5c02412

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Characterization and targeting of chemoresistant triple-negative breast cancer subtypes using amino-pyridine compounds

Authors: Santiago Ruiz-Martínez, Xavi Ribas, Miquel Costas, Göran Landberg, Teresa Puig

Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, 2025, 1871, 6, 167899

DOI: 10.1016/j.bbadis.2025.167899

Keywords: Biomolecules and biomaterials, Ligand design

Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction

Authors: Xinpeng Mu, Xinyuan Ji, Xiahe Chen, Hongli Wu, Jinyan Rui, Xin Hong, Madison M. Worth, Abigail D. Reitz, Lucie T. M. Goldberg, Marc Garcia-Borràs, Sarah L. J. Michel, Yunfang Yang, Xiongyi Huang

Nature Catalysis, 2025, 8, 7, 635-644

DOI: 10.1038/s41929-025-01350-5

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Iron-Catalyzed Intermolecular N–H Insertion Using Acceptor–Acceptor Carbenes Derived from Iodonium Ylides

Authors: Àlex Díaz-Jiménez, Nil Insa-Carreras, Anna Roglans, Anna Pla-Quintana, Miquel Costas

Organic Letters, 2025, 27, 29, 7804-7809

DOI: 10.1021/acs.orglett.5c02000

Keywords: Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Effective Oxidation State Analysis for Solids

Authors: Gerard Comas-Vilà, Leila Pujal, Alberto Otero-de-la-Roza, Davide Tiana, Julia Contreras-Garcia, Pedro Salvador

Journal of Chemical Theory and Computation, 2025, 21, 14, 7075-7086

DOI: 10.1021/acs.jctc.5c00482

Keywords: Chemical bonding, Method development, Real-space analysis

Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C( sp 3 )─H Bond Oxidation of 1,3‐ meso Diethers

Authors: Andrea Palone, Arnau Call, Aleria Garcia‐Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado, Miquel Costas

Angewandte Chemie International Edition, 2025, 64, 30

DOI: 10.1002/anie.202507755

Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues

Authors: Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson

The Journal of Organic Chemistry, 2025, 90, 28, 9743-9756

DOI: 10.1021/acs.joc.5c00578

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Computational drug repurposing: approaches, evaluation of in silico resources and case studies

Authors: Ziaurrehman Tanoli, Adrià Fernández-Torras, Umut Onur Özcan, Aleksandr Kushnir, Kristen Michelle Nader, Yojana Gadiya, Laura Fiorenza, Aleksandr Ianevski, Markus Vähä-Koskela, Mitro Miihkinen, Umair Seemab, Henri Leinonen, Brinton Seashore-Ludlow, Marianna Tampere, Adelinn Kalman, Flavio Ballante, Emilio Benfenati, Gary Saunders, Swapnil Potdar, Ismael Gómez García, Ricard García-Serna, Carmine Talarico, Andrea Rosario Beccari, Wesley Schaal, Andrea Polo, Susan Costantini, Enrico Cabri, Marc Jacobs, Jani Saarela, Alfredo Budillon, Ola Spjuth, Päivi Östling, Henri Xhaard, Jordi Quintana, Jordi Mestres, Philip Gribbon, Anton E. Ussi, Donald C. Lo, Martin de Kort, Krister Wennerberg, Maddalena Fratelli, Jordi Carreras-Puigvert, Tero Aittokallio

Nature Reviews Drug Discovery, 2025, 24, 7, 521-542

DOI: 10.1038/s41573-025-01164-x

Computational and experimental insights into single-atom catalysts supported on g-C3N4: Unraveling the superior stability and catalytic activity of Rh in hydroformylation reactions

Authors: Roger Monreal-Corona, Lole Jurado, Hiroya Ishikawa, Martí Gimferrer, Albert Poater, Luis F. Bobadilla, M. Rosa Axet, Sergio Posada-Pérez

Applied Surface Science, 2025, 698, 163050

DOI: 10.1016/j.apsusc.2025.163050

Keywords: Computational chemistry, Joint Exp-Comp, Nanomaterials, Predictive Chemistry, Reaction mechanisms