Publications

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Results: 338

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023, 5, 1395-1406
DOI: 10.3390/chemistry5020095
Keywords: Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, 29, e202300193
DOI: 10.1002/chem.202300193
Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan
Pt^II −N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation
Chemistry A European J, 2023, 29, e202301259
DOI: 10.1002/chem.202301259
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, 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
Keywords: Computational chemistry, Homogeneous catalysis, Nanomaterials, Reaction mechanisms, Spectroscopy

Sethuraman Muthuramalingam, Marappan Velusamy, Swati Singh Rajput, Mehboob Alam, Ramasamy Mayilmurugan
Nickel(II) Complexes of Tripodal Ligands as Catalysts for Fixation of Atmospheric CO₂ as Organic Carbonates
Chemistry, An Asian Journal, 2023, 18, e202201204
DOI: 10.1002/asia.202201204
Keywords: Catalysis, Method development, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

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
Keywords: 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 Fe^V (O)(OH) tautomers in stereospecific C–H hydroxylation
Dalton Trans., 2023, 52, 3596-3609
DOI: 10.1039/D2DT00725H
Keywords: 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.202300268
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
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
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Sustainable Catalysis