Publications

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Results: 104

Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert
Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes
Chem. Mater., 2023, 35, 4026-4037
DOI: 10.1021/acs.chemmater.3c00360
Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne
Site selective gold(i )-catalysed benzylic C–H aminationvia an intermolecular hydride transfer to triazolinediones
Chem. Sci., 2023, 14, 9787-9794
DOI: 10.1039/D3SC03683A
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

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

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
Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

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

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
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

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/D2GC04589C
Keywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, [], ASAP-
DOI: 10.1021/jacs.3c07335
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
Keywords: Aromaticity, Chemical bonding, Excited states