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Results: 1817

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.202301472
Keywords: Excited states, Organometallics, Reaction mechanisms, Sustainable Catalysis

Miquel Solà
Comprehensive Computational Chemistry (First Edition)
Elsevier, 2024, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1
Keywords: Aromaticity, Chemical bonding, Excited states

Hima P, Michele Tomasini, Vageesh M, Albert Poater, Raju Dey
Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KO^t Bu
Eur J Org Chem, 2024, [], ASAP-
DOI: 10.1002/ejoc.202301213
Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms

Cristina Duran, Guillem Casadevall, Sílvia Osuna
Harnessing Conformational Dynamics in Enzyme Catalysis to achieve Nature-like catalytic efficiencies: The Shortest Path Map tool for computational enzyme design
Faraday Discuss., 2024, [], ASAP-
DOI: 10.1039/D3FD00156C
Keywords: Enzyme design

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/ijms25031647
Keywords: 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.3c04235
Keywords: 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.4c00835
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions
Inorganica Chimica Acta, 2024, [], 121844-
DOI: 10.1016/j.ica.2023.121844
Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

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.3c13011
Keywords: 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.3c08565
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis