Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

(2015) Jin-Chong Tan et al.   CRYSTENGCOMM

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

(2015) Eva Zurek et al.   PHYSICAL CHEMISTRY 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

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

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

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

(2014) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

(2014) A. Mahmoud et al.   JOURNAL OF CHEMICAL PHYSICS

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

(2014) A. Erba   JOURNAL OF CHEMICAL PHYSICS

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

(2014) A. Mahmoud et al.   PHYSICAL REVIEW B

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Photoelasticity of crystals from theoretical simulations

(2013) A. Erba et al.   PHYSICAL REVIEW B

Piezoelectricity of SrTiO3: Anab initiodescription

(2013) A. Erba et al.   PHYSICAL REVIEW B

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

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

Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24): An ab-initio all-electron investigation

(2010) G. Ottonello et al.   AMERICAN MINERALOGIST

Fundamentals of elasticity of (Mg1−x, Fex)2SiO4olivine

(2010) M. Núñez-Valdez et al.   GEOPHYSICAL RESEARCH LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

(2010) S. Baroni et al.   Reviews in Mineralogy & Geochemistry

Effects of hydration on thermal expansion of forsterite, wadsleyite, and ringwoodite at ambient pressure

(2009) Y. Ye et al.   AMERICAN MINERALOGIST

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   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

Analytical stress tensor and pressure calculations with the CRYSTAL code

(2009) K. Doll   MOLECULAR PHYSICS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

(2008) G. Ottonello et al.   PHYSICS AND CHEMISTRY OF MINERALS

Thermal expansion of forsterite at high pressures determined by in situ X-ray diffraction: The adiabatic geotherm in the upper mantle

(2008) Tomoo Katsura et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS