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Results: 1-25 | 26-44
Results: 1-25/44
TITANIUM-CONTAINING ZEOLITES - A PERIODIC AB-INITIO HARTREE-FOCK CHARACTERIZATION
Authors: ZICOVICHWILSON CM DOVESI R
Citation: Cm. Zicovichwilson et R. Dovesi, TITANIUM-CONTAINING ZEOLITES - A PERIODIC AB-INITIO HARTREE-FOCK CHARACTERIZATION, JOURNAL OF PHYSICAL CHEMISTRY B, 102(8), 1998, pp. 1411-1417
TRANSITION-METAL MATERIALS - A FIRST PRINCIPLES APPROACH TO THE ELECTRONIC-STRUCTURE OF THE INSULATING PHASE
Authors: HARRISON NM SAUNDERS VR DOVESI R MACKRODT WC
Citation: Nm. Harrison et al., TRANSITION-METAL MATERIALS - A FIRST PRINCIPLES APPROACH TO THE ELECTRONIC-STRUCTURE OF THE INSULATING PHASE, Philosophical transactions-Royal Society of London. Physical sciences and engineering, 356(1735), 1998, pp. 75-87
THE B1-REVERSIBLE-ARROW-B2 PHASE-TRANSITION IN ALKALINE-EARTH OXIDES - A COMPARISON OF AB-INITIO HARTREE-FOCK AND DENSITY-FUNCTIONAL CALCULATIONS
Authors: HABAS MP DOVESI R LICHANOT A
Citation: Mp. Habas et al., THE B1-REVERSIBLE-ARROW-B2 PHASE-TRANSITION IN ALKALINE-EARTH OXIDES - A COMPARISON OF AB-INITIO HARTREE-FOCK AND DENSITY-FUNCTIONAL CALCULATIONS, Journal of physics. Condensed matter, 10(31), 1998, pp. 6897-6909
TRAPPED-HOLE CENTERS CONTAINING LITHIUM AND SODIUM IN MGO, CAO AND SRO - AN AB-INITIO SUPERCELL STUDY
Authors: LICHANOT A LARRIEU C ZICOVICHWILSON C ROETTI C ORLANDO R DOVESI R
Citation: A. Lichanot et al., TRAPPED-HOLE CENTERS CONTAINING LITHIUM AND SODIUM IN MGO, CAO AND SRO - AN AB-INITIO SUPERCELL STUDY, Journal of physics and chemistry of solids, 59(6-7), 1998, pp. 1119-1124
LITHIUM TRAPPED-HOLE CENTER IN MAGNESIUM-OXIDE - AN AB-INITIO SUPERCELL STUDY
Authors: LICHANOT A LARRIEU C ORLANDO R DOVESI R
Citation: A. Lichanot et al., LITHIUM TRAPPED-HOLE CENTER IN MAGNESIUM-OXIDE - AN AB-INITIO SUPERCELL STUDY, Journal of physics and chemistry of solids, 59(1), 1998, pp. 7-12
ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - I - THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS
Authors: ZICOVICHWILSON CM DOVESI R
Citation: Cm. Zicovichwilson et R. Dovesi, ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - I - THE CONSTRUCTION OF THE SYMMETRIZED ORBITALS, International journal of quantum chemistry, 67(5), 1998, pp. 299-309
ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - II - IMPLEMENTATION OF THE SELF-CONSISTENT-FIELD SCHEME AND EXAMPLES
Authors: ZICOVICHWILSON CM DOVESI R
Citation: Cm. Zicovichwilson et R. Dovesi, ON THE USE OF SYMMETRY-ADAPTED CRYSTALLINE ORBITALS IN SCF-LCAO PERIODIC CALCULATIONS - II - IMPLEMENTATION OF THE SELF-CONSISTENT-FIELD SCHEME AND EXAMPLES, International journal of quantum chemistry, 67(5), 1998, pp. 311-320
A PERIODIC AB-INITIO STUDY OF THE STRUCTURE AND RELATIVE STABILITY OFSILICA POLYMORPHS
Authors: CIVALLERI B ZICOVICHWILSON CM UGLIENGO P SAUNDERS VR DOVESI R
Citation: B. Civalleri et al., A PERIODIC AB-INITIO STUDY OF THE STRUCTURE AND RELATIVE STABILITY OFSILICA POLYMORPHS, Chemical physics letters, 292(4-6), 1998, pp. 394-402
CATALYTIC PROPERTIES OF F-CENTERS AT THE MAGNESIUM-OXIDE SURFACE - HYDROGEN ABSTRACTION FROM METHANE
Authors: ORLANDO R MILLINI R PEREGO G DOVESI R
Citation: R. Orlando et al., CATALYTIC PROPERTIES OF F-CENTERS AT THE MAGNESIUM-OXIDE SURFACE - HYDROGEN ABSTRACTION FROM METHANE, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 253-262
PERIODIC AB-INITIO STUDY OF THE OXIDIZING SITES IN TI-CONTAINING ZEOLITES
Authors: ZICOVICHWILSON C DOVESI R
Citation: C. Zicovichwilson et R. Dovesi, PERIODIC AB-INITIO STUDY OF THE OXIDIZING SITES IN TI-CONTAINING ZEOLITES, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 449-458
STRUCTURAL, ELECTRONIC AND MAGNETIC-PROPERTIES OF KMF3 (M = MN, FE, CO, NI)
Authors: DOVESI R FAVA FF ROETTI C SAUNDERS VR
Citation: R. Dovesi et al., STRUCTURAL, ELECTRONIC AND MAGNETIC-PROPERTIES OF KMF3 (M = MN, FE, CO, NI), Faraday discussions, (106), 1997, pp. 173-187
ON THE STRUCTURAL, ELECTRONIC AND MAGNETIC-PROPERTIES OF MNCR2O4 SPINEL
Authors: FAVA FF BARAILLE I LICHANOT A LARRIEU C DOVESI R
Citation: Ff. Fava et al., ON THE STRUCTURAL, ELECTRONIC AND MAGNETIC-PROPERTIES OF MNCR2O4 SPINEL, Journal of physics. Condensed matter, 9(48), 1997, pp. 10715-10724
A QUANTUM-MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC-PROPERTIES OF CAMNO3 PEROVSKITE
Authors: FAVA FF DARCO P ORLANDO R DOVESI R
Citation: Ff. Fava et al., A QUANTUM-MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC-PROPERTIES OF CAMNO3 PEROVSKITE, Journal of physics. Condensed matter, 9(2), 1997, pp. 489-498
ON THE STRUCTURE AND STABILITY OF TI-ZEOLITES - A COMPARISON OF CLUSTER AND PERIODIC AB-INITIO CALCULATIONS
Authors: ZICOVICHWILSON CM DOVESI R
Citation: Cm. Zicovichwilson et R. Dovesi, ON THE STRUCTURE AND STABILITY OF TI-ZEOLITES - A COMPARISON OF CLUSTER AND PERIODIC AB-INITIO CALCULATIONS, Nuovo cimento della Societa italiana di fisica. D, Condensed matter,atomic, molecular and chemical physics, biophysics, 19(11), 1997, pp. 1785-1790
SPONTANEOUS POLARIZATION AS A BERRY PHASE OF THE HARTREE-FOCK WAVE-FUNCTION - THE CASE OF KNBO3
Authors: DALLOLIO S DOVESI R RESTA R
Citation: S. Dallolio et al., SPONTANEOUS POLARIZATION AS A BERRY PHASE OF THE HARTREE-FOCK WAVE-FUNCTION - THE CASE OF KNBO3, Physical review. B, Condensed matter, 56(16), 1997, pp. 10105-10114
PERIODIC UNRESTRICTED HARTREE-FOCK-STUDY OF CORUNDUMLIKE TI2O3 AND V2O3
Authors: CATTI M SANDRONE G DOVESI R
Citation: M. Catti et al., PERIODIC UNRESTRICTED HARTREE-FOCK-STUDY OF CORUNDUMLIKE TI2O3 AND V2O3, Physical review. B, Condensed matter, 55(24), 1997, pp. 16122-16131
ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE (VOL 52, PG 2381, 1995)
Authors: RICART JM DOVESI R ROETTI C SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE (VOL 52, PG 2381, 1995), Physical review. B, Condensed matter, 55(23), 1997, pp. 15942-15942
PERIODIC AB-INITIO STUDY OF SILICO-FAUJASITE
Authors: ZICOVICHWILSON CM DOVESI R
Citation: Cm. Zicovichwilson et R. Dovesi, PERIODIC AB-INITIO STUDY OF SILICO-FAUJASITE, Chemical physics letters, 277(1-3), 1997, pp. 227-233
CLUSTER AND SUPERCELL CALCULATIONS FOR CARBON-DOPED SILICON
Authors: ORLANDO R AZAVANT P TOWLER MD DOVESI R ROETTI C
Citation: R. Orlando et al., CLUSTER AND SUPERCELL CALCULATIONS FOR CARBON-DOPED SILICON, Journal of physics. Condensed matter, 8(9), 1996, pp. 1123-1133
STRUCTURAL AND ELECTRONIC-PROPERTIES OF PYROPE GARNET (MG3AL2SI3O12) - AN AB-INITIO STUDY
Authors: DARCO P FAVA FF DOVESI R SAUNDERS VR
Citation: P. Darco et al., STRUCTURAL AND ELECTRONIC-PROPERTIES OF PYROPE GARNET (MG3AL2SI3O12) - AN AB-INITIO STUDY, Journal of physics. Condensed matter, 8(45), 1996, pp. 8815-8828
ELECTRONIC, MAGNETIC AND CRYSTAL-STRUCTURE OF CR2O3 BY THEORETICAL METHODS
Authors: CATTI M SANDRONE G VALERIO G DOVESI R
Citation: M. Catti et al., ELECTRONIC, MAGNETIC AND CRYSTAL-STRUCTURE OF CR2O3 BY THEORETICAL METHODS, Journal of physics and chemistry of solids, 57(11), 1996, pp. 1735-1741
HYDROGEN ABSTRACTION FROM METHANE BY LI DOPED MGO - A PERIODIC QUANTUM-MECHANICAL STUDY
Authors: ORLANDO R CORA F MILLINI R PEREGO G DOVESI R
Citation: R. Orlando et al., HYDROGEN ABSTRACTION FROM METHANE BY LI DOPED MGO - A PERIODIC QUANTUM-MECHANICAL STUDY, The Journal of chemical physics, 105(19), 1996, pp. 8937-8943
AN AB-INITIO HARTREE-FOCK STUDY OF THE CUBIC AND TETRAGONAL PHASES OFBULK TUNGSTEN TRIOXIDE
Authors: CORA F PATEL A HARRISON NM DOVESI R CATLOW CRA
Citation: F. Cora et al., AN AB-INITIO HARTREE-FOCK STUDY OF THE CUBIC AND TETRAGONAL PHASES OFBULK TUNGSTEN TRIOXIDE, Journal of the American Chemical Society, 118(48), 1996, pp. 12174-12182
SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY
Authors: DOVESI R RICART JM SAUNDERS VR ORLANDO R
Citation: R. Dovesi et al., SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY, Journal of physics. Condensed matter, 7(41), 1995, pp. 7997-8007
ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE
Authors: RICART JM DOVESI R ROETTI C SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE, Physical review. B, Condensed matter, 52(4), 1995, pp. 2381-2389
Risultati: 1-25 | 26-44