Výsledky vyhledávání - "M. de la Pierre"

Akademický článek

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Akademický článek

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

Autor: Mauro Prencipe, Francesco Roberto Massaro, Fabrizio Nestola, M. De La Pierre, Raffaella Demichelis, Marco Bruno

Publikováno v: The Journal of Physical Chemistry C. 118:2498-2506

We present an accurate ab initio study of the structure and surface energy at 0 K of the (010), (101), (111), (001), (110), (120), and (021) faces of forsterite (Mg2SiO4) using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian and a loca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23e78abfa78f3da2c90b7453942857bb
https://doi.org/10.1021/jp409837d

Zobrazit plný text záznamu

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

Autor: M. De La Pierre, Michel Rérat, Roberto Dovesi, Yves Noël, Claudio M. Zicovich-Wilson, Lorenzo Maschio

Publikováno v: International Journal of Quantum Chemistry. 112:2098-2108

The electronic structure, the static and high frequency dielectric tensors, and the infrared (IR) spectrum of fayalite Fe2SiO4, the Fe-rich end-member of olivine solid solutions, are explored at an ab initio quantum mechanical level, by using an all-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::669ce27c068a48f6aea1bcf7c2cc4c3e
https://doi.org/10.1002/qua.23195

Zobrazit plný text záznamu

Akademický článek

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Structure and Vibrational Spectra☆

Autor: Anna Maria Ferrari, Roberto Orlando, Roberto Dovesi, Yves Noël, M. De La Pierre

The way ab initio simulation provides the vibrational properties of crystalline compounds is described. The transverse optical (TO) and longitudinal optical (LO) branches of the infrared (IR) spectrum, the TO–LO splitting, the IR and Raman intensit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b58019f6b2298b7aaddcfb0554501e26
https://doi.org/10.1016/b978-0-12-409547-2.11491-x

Zobrazit plný text záznamu

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

Autor: Alessandro Erba, Roberto Dovesi, M. De La Pierre, Jefferson Maul

We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg2SiO4 forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea3c74074ac2a7ac628a84b3a94a30a2
http://hdl.handle.net/2318/1563488

Zobrazit plný text záznamu

On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes

Autor: R. Dovesi, Anna Maria Ferrari, Roberto Orlando, M. De La Pierre, Claudio M. Zicovich-Wilson, Yves Noël

Publikováno v: AIP Conference Proceedings
AIP Conference Proceedings, American Institute of Physics, 2012, 1456, pp.248-255. ⟨10.1063/1.4730666⟩
AIP Conference Proceedings, 2012, 1456, pp.248-255. ⟨10.1063/1.4730666⟩

The way point symmetry can be exploited to reduce the computational cost (CPU time and memory allocation) in SCF ab initio calculations is discussed. Crucial for the CPU time are the calculation of the mono-and bi-electronic integrals and the diagona

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0a672e881db3895673888b36b4d87d4
https://hal.archives-ouvertes.fr/hal-01472146

Zobrazit plný text záznamu

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

Autor: Klaus Doll, Roberto Dovesi, Roberto Orlando, Piero Ugliengo, Lorenzo Maschio, M. De La Pierre

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombic unit cell (28 atoms in the primitive cell, Pbmn space

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::106a97cb6e50d4861f7ed5b40505c174
http://hdl.handle.net/2318/93471

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání