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Results: 3

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

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
Keywords: Computational chemistry, Excited states, Machine learning, Method development, 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
Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

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