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Results: 1867

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, 27, e202400697
DOI: 10.1002/ejoc.202400697
OpenAccess: Link
Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms

Carlos Acevedo-Rocha, Lukasz Berlicki, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Janko Čivić, Zhiqi Cong, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Florian Hollfelder, Amanda G. Jarvis, Bruce R. Lichtenstein, Stefan Lutz, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander McKenzie, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Nicholas Turner, Francesca Valetti, Marc Van der Kamp, Mikael Widersten, Cathleen Zeymer
Enzyme evolution, engineering and design: mechanism and dynamics: general discussion
Faraday Discuss., 2024, 252, 127-156
DOI: 10.1039/D4FD90022G
OpenAccess: –
Keywords: Enzyme design

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, 252, 306-322
DOI: 10.1039/D3FD00156C
OpenAccess: Link
Keywords: Enzyme design

Carlos Acevedo-Rocha, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Janko Čivić, Ivana Drienovská, Friedrich Johannes Ehinger, Andrew Gomm, Artur Góra, AnthonyP. Green, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Meilan Huang, Amanda G. Jarvis, Shina Caroline Lynn Kamerlin, Bruce R. Lichtenstein, Louis Y. P. Luk, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Vicent Moliner, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G. Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, SeanAdeoti Thompson, Nicholas Turner, Marc Van der Kamp, Guangcai Xu, Cathleen Zeymer
Artificial, biomimetic and hybrid enzymes: general discussion
Faraday Discuss., 2024, 252, 354-386
DOI: 10.1039/D4FD90024C
OpenAccess: –
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

Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra
Inorg. Chem., 2024, 63, 18251-18262
DOI: 10.1021/acs.inorgchem.4c03139
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

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

Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera
Mechanism of Dinitrogen Photoactivation by P₂ P^Ph Fe Complexes: Thermodynamic and Kinetic Computational Studies
Inorg. Chem., 2024, 63, 21364-21374
DOI: 10.1021/acs.inorgchem.4c04006
OpenAccess: Link
Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

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