Results: 334
Jordi Soler, Sebastian Gergel, StephanC Hammer, Marc Garcia-Borràs
Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s
ChemBioChem, 2024, [], ASAP-
DOI: 10.1002/cbic.202400066Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp
C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, [], ASAP-
DOI: 10.1002/cctc.202301594Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy
Vladimir Motornov, Martin Procházka, Nora Alpuente, Pedro Salvador, Petr Slavíček, Blanka Klepetářová, Xavi Ribas, Petr Beier
Introducing Weakly Ligated Tris(trifluoromethyl)copper(III)
ChemistryEurope, 2024, 2, ASAP-
DOI: 10.1002/ceur.202400004Keywords: Computational chemistry, Homogeneous catalysis, Organometallics
Hima P, Michele Tomasini, Albert Poater, Raju Dey
KOt Bu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2‐Aryl Quinazolinones
ChemistrySelect, 2024, 9, ASAP-
DOI: 10.1002/slct.202400468Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Sustainable Catalysis
Nicolas Joly, Alessandro Colella, Monique-Edwige Mendy, MbayeDiagne Mbaye, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Blue‐Light Induced Iron‐Catalyzed Synthesis of γ,δ‐Unsaturated Ketones
ChemSusChem, 2024, [], ASAP-
DOI: 10.1002/cssc.202301472Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable Catalysis
Andrea Grillo, Yolanda Rusconi, MassimoChristian D’Alterio, Claudio De Rosa, Giovanni Talarico, Albert Poater
Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials
IJMS, 2024, 25, 1647-
DOI: 10.3390/ijms25031647Keywords: Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater
Rhenium Alkyne Catalysis: Sterics Control the Reactivity
Inorg. Chem., 2024, 63, 5842-5851
DOI: 10.1021/acs.inorgchem.3c04235Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms
Tong Wu, Ankita Puri, YiLin Qiu, Daniel Ye, Rajdeep Sarma, Yiwen Wang, Tomasz Kowalewski, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H+ /4e– Electron-Coupled-Proton Buffers
Inorg. Chem., 2024, [], ASAP-
DOI: 10.1021/acs.inorgchem.4c00835Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy
Brandon J. Bloomer, Isaac A. Joyner, Marc Garcia-Borràs, Derek B. Hu, Martí Garçon, Andrew Quest, Consuelo Ugarte Montero, Isaac F. Yu, Douglas S. Clark, John F. Hartwig
Enantio- and Diastereodivergent Cyclopropanation of Allenes by Directed Evolution of an Iridium-Containing Cytochrome
J. Am. Chem. Soc., 2024, 146, 1819-1824
DOI: 10.1021/jacs.3c13011Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design
Najoua Choukairi Afailal, Margarida Borrell, Marco Cianfanelli, Miquel Costas
Dearomativesyn -Dihydroxylation of Naphthalenes with a Biomimetic Iron Catalyst
J. Am. Chem. Soc., 2024, 146, 240-249
DOI: 10.1021/jacs.3c08565Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis