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23 research outputs found

Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set

Author: Dovesi Roberto
Orlando Roberto
Pascale F.
Roetti Carla
Saunders V. R.
Zicovich Wilson C. M.
Publication venue
Publication date: 01/01/2004
Field of study

Institutional Research Information System University of Turin

Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets"

Author: Civalleri Bartolomeo
Dovesi Roberto
Orlando Roberto
Pisani Cesare
Roetti Carla
Saunders V. R.
Zicovich Wilson C. M.
Publication venue: 'American Physical Society (APS)'
Publication date: 01/01/2010
Field of study

Institutional Research Information System University of Turin

Vitamin C at 120 K: experimental and theoretical study of the charge density

Author: Roetti Carla
Ugliengo Piero
Publication venue: Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: [email protected], INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598
Publication date: 01/01/1997
Field of study

Institutional Research Information System University of Turin

Well localized Crystalline Orbitals as obtained from Bloch functions. The case of KNbO3.

Author: Dovesi Roberto
Orlando Roberto
Roetti Carla
Publication venue
Publication date: 01/01/2001
Field of study

Institutional Research Information System University of Turin

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach

Author: Dovesi Roberto
Orlando Roberto
Roetti Carla
Publication venue: American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: [email protected], INTERNET: http://www.aip.org, Fax: (516)349-9704
Publication date: 01/01/2000
Field of study

Institutional Research Information System University of Turin

ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY

Author: Dovesi Roberto
Prencipe Mauro
Roetti Carla
Publication venue: Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: [email protected], INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598
Publication date: 01/01/1991
Field of study

Institutional Research Information System University of Turin

Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches

Author: Ferrari Anna Maria
Pisani Cesare
Roetti Carla
Publication venue
Publication date: 01/01/2006
Field of study

Institutional Research Information System University of Turin

Water dissociation at MgO sub-monolayers on silver: a periodic model study

Author: Ferrari Anna Maria
Pisani Cesare
Roetti Carla
Publication venue
Publication date: 01/01/2007
Field of study

Institutional Research Information System University of Turin

Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code

Author: Dovesi Roberto
Orlando Roberto
Roetti Carla
Ugliengo Piero
Publication venue
Publication date: 01/01/2005
Field of study

Institutional Research Information System University of Turin

CRYSTAL09

Author: Civalleri Bartolomeo
Dovesi Roberto
Orlando Roberto
Roetti Carla
Publication venue: Dipartimento di Chimica
Publication date: 01/01/2009
Field of study

Institutional Research Information System University of Turin

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