Results: 37
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
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