Publications

More filters

Results: 83

Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
J. Chem. Theory Comput., 2023, 19, 1753-1764
DOI: 10.1021/acs.jctc.2c01212
OpenAccess: Link
Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

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