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Results: 1-23 |
Results: 23
Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO3 - art. no. 125102
Authors: Baranek, P Zicovich-Wilson, CM Roetti, C Orlando, R Dovesi, R
Citation: P. Baranek et al., Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO3 - art. no. 125102, PHYS REV B, 6412(12), 2001, pp. 5102
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its firstseven neighbors - art. no. 235102
Authors: Mallia, G Orlando, R Roetti, C Ugliengo, P Dovesi, R
Citation: G. Mallia et al., F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its firstseven neighbors - art. no. 235102, PHYS REV B, 6323(23), 2001, pp. 5102
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study
Authors: Damin, A Dovesi, R Zecchina, A Ugliengo, P
Citation: A. Damin et al., CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study, SURF SCI, 479(1-3), 2001, pp. 255-272
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
Authors: Zicovich-Wilson, CM Dovesi, R Saunders, VR
Citation: Cm. Zicovich-wilson et al., A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations, J CHEM PHYS, 115(21), 2001, pp. 9708-9719
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code
Authors: Civalleri, B D'Arco, P Orlando, R Saunders, VR Dovesi, R
Citation: B. Civalleri et al., Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code, CHEM P LETT, 348(1-2), 2001, pp. 131-138
Structural and vibrational properties of solid Mg(OH)(2) and Ca(OH)(2) - performances of various hamiltonians
Authors: Baranek, P Lichanot, A Orlando, R Dovesi, R
Citation: P. Baranek et al., Structural and vibrational properties of solid Mg(OH)(2) and Ca(OH)(2) - performances of various hamiltonians, CHEM P LETT, 340(3-4), 2001, pp. 362-369
Ab initio study of the cation vacancy at the surface and in bulk MgO
Authors: Baranek, P Pinarello, G Pisani, C Dovesi, R
Citation: P. Baranek et al., Ab initio study of the cation vacancy at the surface and in bulk MgO, PHYS CHEM P, 2(17), 2000, pp. 3893-3901
The periodic Hartree-Fock method and its implementation in the CRYSTAL code
Authors: Dovesi, R Orlando, R Roetti, C Pisani, C Saunders, VR
Citation: R. Dovesi et al., The periodic Hartree-Fock method and its implementation in the CRYSTAL code, PHYS ST S-B, 217(1), 2000, pp. 63-88
V-OH and V-OD centers in alkaline-earth oxides: An ab initio supercell study
Authors: Lichanot, A Baranek, P Merawa, M Orlando, R Dovesi, R
Citation: A. Lichanot et al., V-OH and V-OD centers in alkaline-earth oxides: An ab initio supercell study, PHYS REV B, 62(19), 2000, pp. 12812-12819
Ab initio study of MF2 (M=Mn, Fe, Co,Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach
Authors: Moreira, IDR Dovesi, R Roetti, C Saunders, VR Orlando, R
Citation: Idr. Moreira et al., Ab initio study of MF2 (M=Mn, Fe, Co,Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach, PHYS REV B, 62(12), 2000, pp. 7816-7823
CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals
Authors: Pisani, C Dovesi, R Roetti, C Causa, M Orlando, R Casassa, S Saunders, VR
Citation: C. Pisani et al., CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals, INT J QUANT, 77(6), 2000, pp. 1032-1048
Detailed ab-initio analysis of the magnetic coupling in CuF2
Authors: Reinhardt, P Moreira, IDR de Graaf, C Dovesi, R Illas, F
Citation: P. Reinhardt et al., Detailed ab-initio analysis of the magnetic coupling in CuF2, CHEM P LETT, 319(5-6), 2000, pp. 625-630
V-OH center in magnesium oxide: an ab initio supercell study
Authors: Lichanot, A Orlando, R Mallia, G Merawa, M Dovesi, R
Citation: A. Lichanot et al., V-OH center in magnesium oxide: an ab initio supercell study, CHEM P LETT, 318(1-3), 2000, pp. 240-246
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach
Authors: Ugliengo, P Civalleri, B Zicovich-Wilson, CM Dovesi, R
Citation: P. Ugliengo et al., H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach, CHEM P LETT, 318(1-3), 2000, pp. 247-255
Interaction of Ti-zeolites with water. A periodic ab initio study
Authors: Zicovich-Wilson, CM Dovesi, R Corma, A
Citation: Cm. Zicovich-wilson et al., Interaction of Ti-zeolites with water. A periodic ab initio study, J PHYS CH B, 103(6), 1999, pp. 988-994
A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program
Authors: Orlando, R Dovesi, R Ugliengo, P Roetti, C Saunders, VR
Citation: R. Orlando et al., A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program, INT J INORG, 1(2), 1999, pp. 147-155
Periodic B3-LYP calculations on H-Edingtonites, both alone and interactingwith acetylene
Authors: Ugliengo, P Civalleri, B Dovesi, R Zicovich-Wilson, CM
Citation: P. Ugliengo et al., Periodic B3-LYP calculations on H-Edingtonites, both alone and interactingwith acetylene, PCCP PHYS C, 1(4), 1999, pp. 545-553
High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods
Authors: Catti, M Fava, FF Zicovich, C Dovesi, R
Citation: M. Catti et al., High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods, PHYS CHEM M, 26(5), 1999, pp. 389-395
Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4
Authors: Chartier, A D'Arco, P Dovesi, R Saunders, VR
Citation: A. Chartier et al., Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4, PHYS REV B, 60(20), 1999, pp. 14042-14048
Magnetic coupling in the weak ferromagnet CuF2
Authors: Reinhardt, P Habas, MP Dovesi, R Moreira, ID Illas, F
Citation: P. Reinhardt et al., Magnetic coupling in the weak ferromagnet CuF2, PHYS REV B, 59(2), 1999, pp. 1016-1023
Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. Anab initio supercell study (vol 59, pg 1119, 1998)
Authors: Lichanot, A Larrieu, C Zicovich-Wilson, C Roetti, C Orlando, R Dovesi, R
Citation: A. Lichanot et al., Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. Anab initio supercell study (vol 59, pg 1119, 1998), J PHYS CH S, 60(6), 1999, pp. 855-855
First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) - Comment
Authors: Illas, F Pacchioni, G Pelmenschikov, A Pettersson, LGM Dovesi, R Pisani, C Neyman, KM Rosch, N
Citation: F. Illas et al., First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) - Comment, CHEM P LETT, 306(3-4), 1999, pp. 202-204
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite
Authors: Brandle, M Sauer, J Dovesi, R Harrison, NM
Citation: M. Brandle et al., Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite, J CHEM PHYS, 109(23), 1998, pp. 10379-10389
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