Results: 188
Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà
On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
Nat Commun, 2023, 14, 3872
DOI: 10.1038/s41467-023-39498-yKeywords: Chemical bonding, Non-covalent interactions, Organometallics
Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, 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/D2CP03562FKeywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy
Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved’, Borys Ośmiałowski, Robert Zaleśny, Josep M. Luis
Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes
Phys. Chem. Chem. Phys., 2023, 25, 20173-20177
DOI: 10.1039/D3CP02412AKeywords: Chemical bonding, Computational chemistry, Method development, Spectroscopy
Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez
Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations
Polymers, 2023, 15, 4476-
DOI: 10.3390/polym15234476Keywords: Chemical bonding, Computational chemistry, Organometallics, Sustainable Catalysis
Miquel Solà
Projecte Articles Mirall. Les regles de l’aromaticitat
Revista de la Societat Catalana de Química, 2023, 22, 92-100
DOI: 10.2436/20.2003.01.149Keywords: Aromaticity, Chemical bonding, Excited states
Miquel Solà
Aromaticity: Types, Rules, and Quantification
Science Direct, 2023, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1Keywords: Aromaticity, Chemical bonding
Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert
Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes
Soft Matter, 2023, 19, 8112-8123
DOI: 10.1039/d3sm01136dKeywords: Chemical bonding, Computational chemistry, Supramolecular chemistry
Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Predictive catalysis: a valuable step towards machine learning
Trends in Chemistry, 2023, 5, 935-946
DOI: 10.1016/j.trechm.2023.10.005Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis
Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis