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Results: 377

Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Chemical dealcoholation of MgCl₂ ·EtOH adduct by Al compounds and its effect on the performance of Ziegler–Natta catalysts
Applied Organom Chemis, 2023, 38, e7300
DOI: 10.1002/aoc.7300
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Sustainable Catalysis

JesusVicente de Julián-Ortiz, Emili Besalú
Application of SSIR Method for the Design of Fungicides
Applied Sciences, 2023, 13, 1122-
DOI: 10.3390/app13021122
OpenAccess: Link
Keywords: Computational chemistry, Method development, Predictive Chemistry

Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet
Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction
Catal. Sci. Technol., 2023, 13, 1425-1436
DOI: 10.1039/d2cy02094g
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Sergio Posada-Pérez, Miquel Solà, Albert Poater
Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review
Catalysts, 2023, 13, 305-
DOI: 10.3390/catal13020305
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

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
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry, Nanocages, Non-covalent interactions, Supramolecular chemistry

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
OpenAccess: –
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
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

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
OpenAccess: Link
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
OpenAccess: Link
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
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms