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Results: 377

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Georgii Nikonov
Base‐stabilized phosphinidene oxide, imide and sulfide
Chemistry A European J, 2023, 29, e202301842
DOI: 10.1002/chem.202301842
OpenAccess: –
Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Judith Sala, Lorena Capdevila, Cristina Berga, Araceli de Aquino, Laura Rodréguez, Sílvia Simon, Xavi Ribas
Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed C_sp2 −F Functionalization: Mechanistic Insights into the Scholl Reaction
Chemistry A European J, 2023, 30, e202303200
DOI: 10.1002/chem.202303200
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Chain Walking in the AlCl₃ Catalyzed Cationic Polymerization of α‐Olefins
ChemPlusChem, 2023, 88, e202200432
DOI: 10.1002/cplu.202200432
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu
Generation of Ru(iii )-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme
Dalton Trans., 2023, 52, 12552-12559
DOI: 10.1039/D3DT02028B
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

Daniel E. Trujillo-González, Gerardo González-García, Trevor A. Hamlin, F. Matthias Bickelhaupt, Holger Braunschweig, J. OscarC. Jiménez-Halla, Miquel Solà
The Search for Enhanced σ‐Donor Ligands to Stabilize Boron‐Boron Multiple Bonds
Eur J Inorg Chem, 2023, 26, e202200767
DOI: 10.1002/ejic.202200767
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

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.202300268
OpenAccess: Link
Keywords: 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/D2FD00163B
OpenAccess: –
Keywords: 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/D3FD90015K
OpenAccess: –
Keywords: 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/D3FD90012F
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

Torsten Beweries, MichaelR. Buchmeiser, NeilR. Champness, Miquel Costas, Anne Duhme-Klair, Jorge Echeverría, Odile Eisenstein, CalumT.J. Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Matthew Gyton, Rens Ham, Sonja Herres-Pawlis, ChloeL. Johnson, Pierre Kennepohl, Bartosz Lewandowski, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Miquel Navarro, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, DavidC. Powers, Sonja Pullen, PaulR. Raithby, JoostN.H. Reek, ThomasR. Ward, AndrewS. Weller, Helma Wennemers
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion
Faraday Discuss., 2023, 244, 96-118
DOI: 10.1039/D3FD90013D
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms