(10.4), (01.8), (01.2), and (00.1) Twin Laws of Calcite (CaCO3): Equilibrium Geometry of the Twin Boundary Interfaces and Twinning Energy

article by Marco Bruno et al published 7 July 2010 in Crystal Growth & Design

Ab initio Hartree-Fock study and charge density analysis of beryl (Al 4 Be 6 Si 12 O 36 )

article

Ab initio quantum-mechanical calculation of CaCO 3 aragonite at high pressure: thermodynamic properties and comparison with experimental data

Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces

Ab initio quantum-mechanical modeling of the (001), and (110) surfaces of zabuyelite (Li2CO3)

Ab initio quantum-mechanical study of the effects of the inclusion of iron on thermoelastic and thermodynamic properties of periclase (MgO)

Ab initio study of cation disorder in dolomite

Ab initiostudy of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl

scientific article published on 01 February 1995

An Ab-initio assessment of thermo-elastic properties of CaCO3 polymorphs: Calcite case

Charge-density analysis of spodumene (LiAlSi2O6), from ab initio Hartree?Fock calculations

article

Depth of formation of super-deep diamonds: Raman barometry of CaSiO3-walstromite inclusions

scholarly article in American Mineralogist, vol. 103 no. 1, January 2018

Effects of non-stoichiometry on the spinel structure at high pressure: Implications for Earth’s mantle mineralogy

scholarly article by Fabrizio Nestola et al published January 2009 in Geochimica et Cosmochimica Acta

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

article

Minerals at high pressure. Mechanics of compression from quantum mechanical calculations in a case study: the beryl (Al4Be6Si12O36)

article

New Estimates of the Free Energy of Calcite/Water Interfaces for Evaluating the Equilibrium Shape and Nucleation Mechanisms

article

On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition

article published in 1993

Quantum-Mechanical and Thermodynamical Study on the (100) Face of LiF Crystals

Quantum-Mechanical and Thermodynamical Study on the (110) and Reconstructed (111) Faces of NaCl Crystals

Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point

article

Raadeite, Mg7(PO4)2(OH)8 : a new dense-packed phosphate from Modum (Norway)

scientific article

Simulation of vibrational spectra of crystals by ab initio calculations: an invaluable aid in the assignment and interpretation of the Raman signals. The case of jadeite (NaAlSi2O6)

article

Stoppaniite, (Fe,Al,Mg)4(Be6Si12O36)*(H2O)2(Na,☐) a new mineral of the beryl group from Latium (Italy)

scientific article published in 2000

Structures and Surface Energies of (100) and Octopolar (111) Faces of Halite (NaCl): an Ab initio Quantum-Mechanical and Thermodynamical Study

Surface reconstructions and relaxation effects in a centre-symmetrical crystal: the {00.1} form of calcite (CaCO3)

article

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

The effect of non-stoichiometry on the high-temperature behaviour of MgAl2O4 spinel

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

article

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

article

Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal