Ab initio simulations and experimental Raman spectra of Mg2 SiO4 forsterite to simulate Mars surface environmental conditions

In-situ high-temperature emissivity spectra and thermal expansion of C2/c pyroxenes: Implications for the surface of Mercury

(2014) S. Ferrari et al.   AMERICAN MINERALOGIST

Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling

(2014) G. J. Finkelstein et al.   AMERICAN MINERALOGIST

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Mineralogical and Raman spectroscopy studies of natural olivines exposed to different planetary environments

(2014) I. Weber et al.   PLANETARY AND SPACE SCIENCE

Ab-initio determination of high-pressure and high-temperature thermoelastic and thermodynamic properties of low-spin (Mg1-xFex)O ferropericlase with x in the range [0.06, 0.59]

(2013) I. Scanavino et al.   AMERICAN MINERALOGIST

The Raman spectrum of diopside: a comparison between ab initio calculated and experimentally measured frequencies

(2012) Mauro Prencipe et al.   EUROPEAN JOURNAL OF MINERALOGY

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

Ab initio quantum-mechanical calculation of CaCO3 aragonite at high pressure: thermodynamic properties and comparison with experimental data

(2010) Crina Georgeta Ungureanu et al.   EUROPEAN JOURNAL OF MINERALOGY

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