Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

(2015) J. Maul et al.   JOURNAL OF CHEMICAL PHYSICS

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

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

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Elasticity of grossular–andradite solid solution: an ab initio investigation

(2014) Valentina Lacivita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

(2014) Marco De La Pierre et al.   Science China-Chemistry

Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study--Discussion

(2013) C. A. Geiger   AMERICAN MINERALOGIST

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

(2012) Roberto Orlando et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

(2011) I. J. Bush et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study

(2010) Raffaella Demichelis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory

(2010) R. M. Wentzcovitch et al.   Reviews in Mineralogy & Geochemistry

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

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

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

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