Serpentine polymorphism: a quantitative insight from first-principles calculations

Relative stability and contrasting elastic properties of serpentine polymorphs from first-principles calculations

(2015) Nahid Ghaderi et al.   JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH

Energy of formation of chrysotile nanotubes

(2015) A. A. Krasilin et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

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

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

Serpentinite: What, Why, Where?

(2013) B. W. Evans et al.   Elements

High-pressure elasticity of serpentine and seismic properties of the hydrated mantle wedge

(2013) L. Bezacier et al.   JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH

A first-principle investigation of antigorite up to 30 GPa: Structural behavior under compression

(2012) G. C. Capitani et al.   AMERICAN MINERALOGIST

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

(2012) Silvia Casassa et al.   Journal of Physical Chemistry C

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

(2010) Raffaella Demichelis et al.   JOURNAL OF MATERIALS CHEMISTRY

First-principles energetics and structural relaxation of antigorite

(2009) G. C. Capitani et al.   AMERICAN MINERALOGIST

The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the   point: A contribution from an ab initio periodic B3LYP calculation

(2009) M. Prencipe et al.   AMERICAN MINERALOGIST

Structure and elasticity of serpentine at high-pressure

(2009) Mainak Mookherjee et al.   EARTH AND PLANETARY SCIENCE LETTERS

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

(2009) Philippe D’Arco et al.   JOURNAL OF CHEMICAL PHYSICS

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

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