Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)

(2010) L. Maschio et al.   CHEMICAL PHYSICS LETTERS

Determination of the high-pressure properties of fayalite from first-principles calculations

(2010) Stephen Stackhouse et al.   EARTH AND PLANETARY SCIENCE LETTERS

Infrared laboratory absorbance spectra of olivine: using classical dispersion analysis to extract peak parameters

(2010) K. M. Pitman et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

(2009) Raffaella Demichelis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme

(2009) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine

(2009) A. M. Ferrari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Pressure Studies of (Mg0.9Fe0.1)2SiO4Olivine Using Raman Spectroscopy, X-ray Diffraction, and Mössbauer Spectroscopy

(2008) J. Rouquette et al.   INORGANIC CHEMISTRY

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY