Hartree–Fock geometry optimisation of periodic systems with the Crystal code

Bartolomeo Civalleri, Ph. D’Arco, Roberto Orlando, +2

Chemical Physics Letters

Crystal StructureEngineeringPhysicsNatural SciencesComputational Chemistry +6

Polarization properties of ZnO and BeO: An<i>ab initio</i>study through the Berry phase and Wannier functions approaches

Yves Nöel, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, +2

Physical review. B, Condensed matter

Wannier Functions ApproachesEngineeringCrystalline OrbitalsChemistryPolarization Properties +15

The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code

Yves Nöel, M. Catti, Ph. D’Arco, +1

Physics and Chemistry of Minerals

Materials ScienceCrystal StructureEngineeringCrystal MaterialNatural Sciences +8

A quantum mechanical study of the perovskite structure type of MgSiO3

Ph. D’Arco, Giovanni Sandrone, Roberto Dovesi, +2

Physics and Chemistry of Minerals

Materials ScienceEngineeringPhysicsPerovskite ModuleQuantum Mechanical Study +9

Zinc oxide nanotubes: An <i>ab initio</i> investigation of their structural, vibrational, elastic, and dielectric properties

Valentina Lacivita, Alessandro Erba, Yves Nöel, +3

The Journal of Chemical Physics

EngineeringZno Single-walled NanotubesNanoelectronicsNanoscale ScienceNanomechanics +15

A quantum mechanical investigation of the electronic and magnetic properties of perovskite

F. Fava, Ph. D’Arco, Roberto Orlando, +1

Journal of Physics Condensed Matter

Magnetic PropertiesEngineeringMagnetic ResonanceHalide PerovskitesElectronic Properties +21

Geothermometry and geobarometry of a cummingtonite-bearing dacite from Martinique, Lesser Antilles

Ph. D’Arco, René C. Maury, D. Westercamp

Contributions to Mineralogy and Petrology

Marine GeologyEarth ScienceEngineeringExploration GeologyGeology +7

A quantum-mechanical study of the relative stability under pressure of MgSiO3-ilmenite, MgSiO3-perovskite, and MgO-periclase+SiO2-stishovite assemblage

Ph. D’Arco, Giovanni Sandrone, Roberto Dovesi, +2

Physics and Chemistry of Minerals

Materials ScienceMaterials EngineeringMgo-periclase+sio2-stishovite AssemblageEngineeringPerovskite Module +8

Structural and electronic properties of pyrope garnet : an<i>ab initio</i>study

Ph. D’Arco, F. Fava, Roberto Dovesi, +1

Journal of Physics Condensed Matter

Crystal StructureEngineeringBulk ModulusPyrope GarnetElectronic Properties +15

Pseudopotential periodic Hartree-Fock study of the cristobalite to stishovite phase transition

Bernard Silvi, L. Jolly, Ph. D’Arco

Journal of Molecular Structure THEOCHEM

Transition Metal ChalcogenidesMineral PhysicFerroelasticsEngineeringPhysics +8