F
F.J. Torres
Researcher at Universidad San Francisco de Quito
Publications - 33
Citations - 681
F.J. Torres is an academic researcher from Universidad San Francisco de Quito. The author has contributed to research in topics: Ab initio & Medicine. The author has an hindex of 8, co-authored 23 publications receiving 529 citations. Previous affiliations of F.J. Torres include University of Bordeaux & Escuela Superior Politecnica del Litoral.
Papers
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Journal ArticleDOI
Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite
Loredana Valenzano,F.J. Torres,Klaus Doll,Fabien Pascale,Claudio M. Zicovich-Wilson,Roberto Dovesi +5 more
TL;DR: The static and high frequency dielectric tensors, Bom effective charges, vibrational spectrum at the Γ point, TO-LO splitting and IR intensities of calcite CaCO 3 have been calculated with the periodic ab initio CRYSTAL program, with five different basis sets of increasing size and four different Hamiltonians as mentioned in this paper.
Journal ArticleDOI
Hydrogen release from solid state NaBH4
TL;DR: In this paper, the H2 release from the thermal decomposition reaction of sodium tetrahydroboride (NaBH4) in the solid state has been investigated using a first-principles approach.
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Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.
Claudio M. Zicovich-Wilson,F.J. Torres,Fabien Pascale,Loredana Valenzano,Roberto Orlando,R. Dovesi +5 more
TL;DR: In this article, two sets of 17 F(1u) Transverse Optical (TO) and Longitudinal Optical (LO) frequencies were generated, together with their intensities, and they were preliminary evaluated by using a finite field saw-tooth model and well localized Wannier functions, respectively.
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Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study
Roberto Orlando,F.J. Torres,Fabien Pascale,Piero Ugliengo,Claudio M. Zicovich-Wilson,Roberto Dovesi +5 more
TL;DR: The vibrational spectrum of the Si-free katoite hydrogarnet has been calculated at the periodic ab initio quantum mechanical level with the CRYSTAL program, by using a Gaussian type basis set and the hybrid B3LYP Hamiltonian.
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Ab initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers.
F.J. Torres,F.J. Torres,Valeria Ochoa-Herrera,Valeria Ochoa-Herrera,Paul Blowers,Reyes Sierra-Alvarez +5 more
TL;DR: The relative stability of the linear and branched PFOS in their different forms computed by comparing their calculated Gibbs free energy showed that 1- CF(3)-, 6-CF( 3)-, and linear PFOS are the most favorable structures from a thermodynamic point of view.