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

Amir Lebcir, Abbes Boukhari, Miquel Solà, Yago García-Rodeja
[4+2]‐Cycloaddition Reactions to Corannulene Accelerated by η6‐Coordination of Ruthenium Complexes
Eur J Org Chem, 2024, [], ASAP-
DOI: 10.1002/ejoc.202400697
OpenAccess: Link
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms

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, 27, e202301213
DOI: 10.1002/ejoc.202301213
OpenAccess: Link
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
OpenAccess: Link
Keywords: Enzyme design

Andrea Grillo, Yolanda Rusconi, Massimo Christian 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
OpenAccess: Link
Keywords: Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Adrià Juvanteny, Charafa Souilah, Raquel Quintero, Carlos García-Bellido, Neus Pagès-Vilà, Teresa Corona, Pedro Salvador, Anna Company
Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects
Inorg. Chem., 2024, 63, 14325-14334
DOI: 10.1021/acs.inorgchem.4c00360
OpenAccess: Link
Keywords: High-valent metal complexes, Joint Exp-Comp, Ligand design, Reaction mechanisms

Sunipa Goswami, Karan Gill, Xinyi Yin, Marcel Swart, Isaac Garcia-Bosch
Cu-Promotedipso -Hydroxylation of sp² Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species
Inorg. Chem., 2024, 63, 20675-20688
DOI: 10.1021/acs.inorgchem.4c03304
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Daniel Ye, Tong Wu, Ankita Puri, David D. Hebert, Maxime A. Siegler, MichaelP. Hendrich, Marcel Swart, Isaac Garcia-Bosch
Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex
Inorg. Chem., 2024, 63, 24453-24465
DOI: 10.1021/acs.inorgchem.4c03370
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

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
OpenAccess: Link
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, 63, 9014-9025
DOI: 10.1021/acs.inorgchem.4c00835
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy