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Results: 9

Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, [], 7715-7729
DOI: 10.1021/acscatal.3c01742
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

O. A. Stasyuk, A. A. Voityuk, Miquel Solà, A. J. Stasyuk
γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes
Carbon, 2023, 215, 118460-
DOI: 10.1016/j.carbon.2023.118460
Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh, Albert Poater
Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs
Catalysts, 2023, 13, 317-
DOI: 10.3390/catal13020317
Keywords: Aromaticity, Computational chemistry, Nanocages, Non-covalent interactions, Supramolecular chemistry

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
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

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

Samahe Sadjadi, Neda Abedian-Dehaghani, MajidM. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh
Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural
Journal of Molecular Liquids, 2023, 382, 121847-
DOI: 10.1016/j.molliq.2023.121847
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater
Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst
Molecular Catalysis, 2023, 547, 113403-
DOI: 10.1016/j.mcat.2023.113403
Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny
A new computational tool for interpreting the infrared spectra of molecular complexes
Phys. Chem. Chem. Phys., 2023, 25, 11658-11664
DOI: 10.1039/D2CP03562F
Keywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy

A. J. Stasyuk
Photoinduced electron transfer in [10]CPP⊃C60 oligomers with stable and well-defined supramolecular structures
Phys. Chem. Chem. Phys., 2023, 25, 21297-21306
DOI: 10.1039/D3CP02233A
Keywords: Computational chemistry, Electron and energy transfer, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry