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Daniel Peláez
Daniel Peláez
Université Paris-Saclay
Physics
Molecular physics
Infrared
Dipole
Intersystem crossing
4
Papers
6
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Non long-range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbons.
2021
Journal of Computational Chemistry
Hugo Geindre
Abdul-Rahman Allouche
Daniel Peláez
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A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics.
2021
Journal of Chemical Physics
Juan Martin Soto
Daniel Peláez
Juan C. Otero
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Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping
2021
Theoretical Chemistry Accounts
Gaétan Laurens
Malalatiana Rabary
Julien Lam
Daniel Peláez
Abdul-Rahman Allouche
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AutoMeKin2021 : An open‐source program for automated reaction discovery
2021
Journal of Computational Chemistry
Emilio Martínez-Núñez
George L. Barnes
David R. Glowacki
Sabine Kopec
Daniel Peláez
Aurelio Rodriguez
Roberto Rodríguez-Fernández
Robin J. Shannon
James J. P. Stewart
Pablo G. Tahoces
Saulo A. Vázquez
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