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Results: 82

Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening
J. Chem. Theory Comput., 2023, 19, 2304-2315
DOI: 10.1021/acs.jctc.2c01285
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy

Frederico F. Martins, Marcel Swart
Electronic properties and redox chemistry of N-confused metalloporphyrins
J. Porphyrins Phthalocyanines, 2023, [], A-J
DOI: 10.1142/S1088424623500918
OpenAccess: Link
Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

LuisÁngel Turcio-García, Hugo Valdés, Antonino Arenaza-Corona, Simón Hernández-Ortega, David Morales-Morales
Electronic properties and supramolecular study of selenoureas with fluorinated-NHC ligands derived from imidazo[1,5-a ]pyridines
New J. Chem., 2023, 47, 2090-2095
DOI: 10.1039/D2NJ04699G
OpenAccess: –
Keywords: Organometallics, Spectroscopy, Supramolecular chemistry

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
OpenAccess: Link
Keywords: 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/D3CP02412A
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Spectroscopy

Abhishek Kumar, Preeti Karmakar, Rudraditya Sarkar, TammineniRajagopala Rao
Photodetachment band of the fluorenyl anion: a theoretical rationalization
Phys. Chem. Chem. Phys., 2023, 25, 20668-20679
DOI: 10.1039/D3CP01031G
OpenAccess: –
Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

EleanorK. Ashworth, Min-Hsien Kao, CateS. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, KyrilM. Solntsev, StephenR. Meech, JanR.R. Verlet, JamesN. Bull
Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution
Phys. Chem. Chem. Phys., 2023, 25, 23626-23636
DOI: 10.1039/D3CP03250G
OpenAccess: –
Keywords: Biomolecules and biomaterials, Computational chemistry, Spectroscopy

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/D3CP04276F
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
Csp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-CoIII -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

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