Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

(2013) Cédric Carteret et al.   JOURNAL OF CHEMICAL PHYSICS

Use ofab initiomethods for the interpretation of the experimental IR reflectance spectra of crystalline compounds

(2013) Marco De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts

(2013) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of vibrational spectra of crystals byab initiocalculations: an invaluable aid in the assignment and interpretation of the Raman signals. The case of jadeite (NaAlSi2O6)

(2012) Mauro Prencipe   JOURNAL OF RAMAN SPECTROSCOPY

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

(2011) R. Dovesi et al.   AMERICAN MINERALOGIST

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 ortho-enstatite from reflectance experiments and first-principle simulations

(2011) Raffaella Demichelis et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

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

High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

(2010) Mauro Prencipe et al.   PHYSICS AND CHEMISTRY OF MINERALS

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12Uvarovite garnet

(2009) L. Valenzano et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

(2009) Loredana Valenzano et al.   PHYSICS AND CHEMISTRY OF MINERALS

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

Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite

(2008) C. M. Zicovich-Wilson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initioquantum-mechanical simulation of the Raman spectrum of grossular

(2008) R. Dovesi et al.   JOURNAL OF RAMAN SPECTROSCOPY