Zobrazeno 1 - 10
of 188
pro vyhledávání: '"Cesare Pisani"'
Autor:
Alessandro Erba, Cesare Pisani
Publikováno v:
Journal of Computational Chemistry. 33:822-831
Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab initio linear combination of atomic-orbitals calculations performed in the frame of one-electron self-consistent-field Hamil
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::593101198a46c4e7062aa91d74276769
https://doi.org/10.1002/jcc.22907
https://doi.org/10.1002/jcc.22907
Autor:
Alessandro Erba, Yoshiharu Sakurai, Cesare Pisani, Ryutaro Yamaki, Masayoshi Itou, Masahisa Ito, Lorenzo Maschio
Publikováno v:
Phys. Chem. Chem. Phys.. 13:933-936
The combination of new experimental and theoretical techniques provides evidence of instantaneous electron correlation effects in directional Compton profiles of crystalline silicon, which cannot be reproduced when reference is made to a density matr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfcd5bd1b43c5665d2cff61a8cb310ea
https://doi.org/10.1039/c0cp01604g
https://doi.org/10.1039/c0cp01604g
Publikováno v:
Zeitschrift für Physikalische Chemie. 224:441-454
This article reviews the periodic LMP2 method and its implementation in the CRYSCOR code. The main steps of the LMP2 calculations and the techniques employed are briefly described. Illustrative single-point calculations for three TiO2 polymorphs: rut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1f886773f35c58cd6a63703459946dd
https://doi.org/10.1524/zpch.2010.6116
https://doi.org/10.1524/zpch.2010.6116
Publikováno v:
The Journal of Physical Chemistry B. 113:2347-2354
The equilibrium geometry and the formation energy of two periodic polymorphs of Ice have been theoretically studied: the former (Ice XI, crystal group Cmc2(1)) is experimentally observed as the most stable structure at low temperature and pressure; t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67680971c5572740dc4ed3a1fa2a0d91
https://doi.org/10.1021/jp809885e
https://doi.org/10.1021/jp809885e
Publikováno v:
Phys. Chem. Chem. Phys.. 11:586-592
Face-centered-cubic crystalline Neon is taken as a test system to explore the influence of computational parameters on the quality of the MP2 solution provided by the Cryscor program using a local-correlation approach. The effect of the various appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97edd88dbde675229cb91fbbed887d1d
https://doi.org/10.1039/b812870g
https://doi.org/10.1039/b812870g
Publikováno v:
Calphad. 31:457-467
A combined ab initio and thermodynamic study of the Cu–Dy system has been performed and a self-consistent thermodynamic database has been obtained. Density functional theory has been applied by using the VASP code in order to obtain the enthalpy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a14584f4ad6a7ae93db249b29cf8e503
https://doi.org/10.1016/j.calphad.2007.04.005
https://doi.org/10.1016/j.calphad.2007.04.005
Publikováno v:
Zeitschrift für Physikalische Chemie. 220:913-926
It is argued that experimental determinations of the one-electron density matrix of crystalline systems, γ 1 (r,r'), based on directional Compton profiles and X-ray structure factors could be useful to assess the quality of computational techniques
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fd6ffb896704367430d150ee19c254b
https://doi.org/10.1524/zpch.2006.220.7.913
https://doi.org/10.1524/zpch.2006.220.7.913
Publikováno v:
The Journal of Physical Chemistry B. 110:7918-7927
The present computational study describes the structure and properties of a substoichiometric 2D monatomic in the height phase of nickel oxide, c(4 x 2)-Ni(3)O(4), which has been newly found to epitaxially grow under special deposition conditions on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba6809dd572525b3663d14eff43c2d82
https://doi.org/10.1021/jp0573994
https://doi.org/10.1021/jp0573994
Publikováno v:
Molecular Physics. 103:2527-2536
Some aspects of the computational problems that are encountered with a local-correlation MP2 treatment of periodic systems are presented, taking as an example SiC and BeS. The local functions which span the occupied and the virtual Hartree–Fock man
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebef2bc7b070f0318a93bd9bb94311d8
https://doi.org/10.1080/00268970500179784
https://doi.org/10.1080/00268970500179784
Publikováno v:
The Journal of Physical Chemistry B. 107:2944-2952
In the present work, we have applied first principles quantum mechanical techniques to the study of periodic models of four silica polymorphs containing different proportions of germanium as a substitutional species: α-quartz, β-quartz, α-cristoba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4255c136733298056e8b42caee1c426
https://doi.org/10.1021/jp026931+
https://doi.org/10.1021/jp026931+