Results: 303
Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu
Generation of Ru(
Dalton Trans., 2023, 52, 12552-12559
DOI: 10.1039/D3DT02028BKeywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states
Mainak Mitra, Alexander Brinkmeier, Yong Li, Margarida Borrell, Arnau Call, Julio Lloret Fillol, MichaelG. Richmond, Miquel Costas, Ebbe Nordlander
An investigation of steric influence on the reactivity of FeV (O)(OH) tautomers in stereospecific C–H hydroxylation
Dalton Trans., 2023, 52, 3596-3609
DOI: 10.1039/D2DT00725HKeywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Frederico F. Martins, Vera Krewald
Cooperative Dinitrogen Activation: Identifying the Push‐Pull Effects of Transition Metals and Lewis Acids in Molecular Orbital Diagrams
Eur J Inorg Chem, 2023, 26, e202300268
DOI: 10.1002/ejic.202300268Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Sustainable Catalysis
Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater
H-bonding Leading to Latent Initiators for Olefin Metathesis Polymerization
Faraday Discuss., 2023, 244, 252-268
DOI: 10.1039/D2FD00163BKeywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Basheer Chanbasha, Miquel Costas, Jorge Echeverría, Odile Eisenstein, Mark Greenhalgh, Pierre Kennepohl, Adam Kirrander, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Carlos Martín-Fernández, Eva Meeus, Josh Morris, RobinN. Perutz, Albert Poater, JoostN.H. Reek, Ian Rouse, Dean Toste, Cristina Trujillo, ThomasR. Ward, JuliaA. Weinstein, AndrewS. Weller
Model – state-of-the-art modelling and computational analysis of reactive sites: general discussion
Faraday Discuss., 2023, 244, 336-355
DOI: 10.1039/D3FD90015KKeywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis
Torsten Beweries, MichaelR. Buchmeiser, FrancesE. Bugden, NeilR. Champness, Basheer Chanbasha, Miquel Costas, Jorge Echeverria, Odile Eisenstein, Calum Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Mark Greenhalgh, Matthew Gyton, Rens Ham, Pierre Kennepohl, Bartosz Lewandowski, Wei-Chun Liu, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Josh Morris, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, David Powers, Paul R. Raithby, Joost N. H. Reek, Imogen Riddell, Thomas R. Ward, Andrew S. Weller, Helma Wennemers
Make – underpinning concepts of the synthesis of systems where non-covalent interactions are important: general discussion
Faraday Discuss., 2023, 244, 434-454
DOI: 10.1039/D3FD90012FKeywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics
Arnau Vicens, Laia Vicens, Giorgio Olivo, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Site-selective methylene C-H oxidation of an alkyl diamine enabled by supramolecular recognition using a bioinspired manganese catalyst
Faraday Discuss., 2023, 244, 51-61
DOI: 10.1039/D2FD00177BKeywords: Catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry, Sustainable Catalysis
Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia
Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media
Green Chem., 2023, 25, 4336-4349
DOI: 10.1039/D2GC04589CKeywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis
Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO2 /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms
JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis