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Results: 409

David D. Hebert, Ankita Puri, Daniel Ye, Allison McAninch, Amanda Chisholm, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States
Inorg. Chem., 2025, 64, 11204-11218
DOI: 10.1021/acs.inorgchem.5c01578
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Spectroscopy, Spin states

Juan Chen, AndyS. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne
Generation of [(N4Py)Fe(IV)═O]2+ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]+
Inorg. Chem., 2025, 64, 9408-9417
DOI: 10.1021/acs.inorgchem.4c05172
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald
Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds
J. Am. Chem. Soc., 2025, 147, 29399-29412
DOI: 10.1021/jacs.5c09511
OpenAccess: Link
Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

Serena E. Hunt, Cindy Klaus, Aqza E. John, Niayesh Zarifi, Alec Martinez, Ferran Feixas, Marc Garcia-Borràs, Michael C. Thompson, Roberto A. Chica
Distal Mutations in a Designed Retro-Aldolase Alter Loop Dynamics to Shift and Accelerate the Rate-Limiting Step
J. Am. Chem. Soc., 2025, 147, 30723-30736
DOI: 10.1021/jacs.5c05134
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

Anna Vidal-López, Joan Gassó-Capdevila, Miquel Solà;, Albert Poater, Sergio Posada-Pérez
Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡
J. Phys. Chem. C, 2025, 129, 8075-8085
DOI: 10.1021/acs.jpcc.4c08038
OpenAccess: –
Keywords: Computational chemistry, Nanomaterials, Reaction mechanisms, Sustainable Catalysis

Kyriaki Gennaiou, Arnau Call, Nikos Siakavaras, Miquel Costas, Alexandros L. Zografos
Catalytic Dioxygen Activation Using a Diketopiperazine and a Manganese Catalyst for Selective C(sp3 )–H Oxidation
JACS Au, 2025, 5, 4106-4113
DOI: 10.1021/jacsau.5c00759
OpenAccess: Link
Keywords: Homogeneous catalysis, Method development, Oxidation, Regioselectivite functionalization

Faiza Ahsan, Mursaleem Ansari, Johannes E. M. N. Klein, Marcel Swart
Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Journal of Inorganic Biochemistry, 2025, 272, 112989-
DOI: 10.1016/j.jinorgbio.2025.112989
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borrás, Yi-Ling Du, Katherine S. Ryan
Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase
Nat Catal, 2025, 8, 207-217
DOI: 10.1038/s41929-024-01280-8
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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, SarahL. J. Michel, Yunfang Yang, Xiongyi Huang
Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction
Nat Catal, 2025, 8, 635-644
DOI: 10.1038/s41929-025-01350-5
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

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