Results: 61
Àlex Díaz-Jiménez, Stuart C. D. Kennington, Anna Roglans, Anna Pla-Quintana
Copper(I) Iodide Catalyzed [3 + 3] Annulation of Iodonium Ylides with Pyridinium 1,4-Zwitterionic Thiolates for the Synthesis of 1,4-Oxathiin Scaffolds
Org. Lett., 2023, 25, 4830-4834
DOI: 10.1021/acs.orglett.3c01538Keywords: Cycloaddition, Homogeneous catalysis, Reaction mechanisms, Sustainable Catalysis
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
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/D3CP02233AKeywords: Computational chemistry, Electron and energy transfer, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry
Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis, Robert Zaleśny
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Phys. Chem. Chem. Phys., 2023, 25, 30193-30197
DOI: 10.1039/D3CP04276FKeywords: Computational chemistry, Excited states, Method development, Spectroscopy
Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater
2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction
Phys. Chem. Chem. Phys., 2023, 25, 8574-8582
DOI: 10.1039/D3CP00392BKeywords: Computational chemistry, Reaction mechanisms, Sustainable Catalysis
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
TusharKanti Das, Marcin Jesionek, Yasemin Çelik, Albert Poater
Catalytic polymer nanocomposites for environmental remediation of wastewater
Science of The Total Environment, 2023, 901, 165772-
DOI: 10.1016/j.scitotenv.2023.165772Keywords: Biomolecules and biomaterials, Sustainable Catalysis
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