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Results: 1-10 |
Results: 10
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
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
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
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
FORMATION OF SURFACE METHOXY GROUPS ON H-ZEOLITES FROM METHANOL - A QUANTUM-CHEMICAL STUDY
Authors: ZICOVICHWILSON CM VIRUELA P CORMA A
Citation: Cm. Zicovichwilson et al., FORMATION OF SURFACE METHOXY GROUPS ON H-ZEOLITES FROM METHANOL - A QUANTUM-CHEMICAL STUDY, Journal of physical chemistry, 99(35), 1995, pp. 13224-13231
ELECTRONIC CONFINEMENT OF MOLECULES IN MICROSCOPIC PORES - A NEW CONCEPT WHICH CONTRIBUTES TO EXPLAIN THE CATALYTIC ACTIVITY OF ZEOLITES
Authors: ZICOVICHWILSON CM CORMA A VIRUELA P
Citation: Cm. Zicovichwilson et al., ELECTRONIC CONFINEMENT OF MOLECULES IN MICROSCOPIC PORES - A NEW CONCEPT WHICH CONTRIBUTES TO EXPLAIN THE CATALYTIC ACTIVITY OF ZEOLITES, Journal of physical chemistry, 98(42), 1994, pp. 10863-10870
AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF THE PROTONATION REACTION OF PROPYLENE AND ISOBUTENE BY ACIDIC OH GROUPS OF ISOMORPHOUSLY SUBSTITUTED ZEOLITES
Authors: VIRUELAMARTIN P ZICOVICHWILSON CM CORMA A
Citation: P. Viruelamartin et al., AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF THE PROTONATION REACTION OF PROPYLENE AND ISOBUTENE BY ACIDIC OH GROUPS OF ISOMORPHOUSLY SUBSTITUTED ZEOLITES, Journal of physical chemistry, 97(51), 1993, pp. 13713-13719
A SIMPLE PROOF FOR THE FORMULA TO GET SYMMETRIZED POWERS OF GROUP-REPRESENTATIONS
Authors: PLANELLES J ZICOVICHWILSON CM
Citation: J. Planelles et Cm. Zicovichwilson, A SIMPLE PROOF FOR THE FORMULA TO GET SYMMETRIZED POWERS OF GROUP-REPRESENTATIONS, International journal of quantum chemistry, 47(4), 1993, pp. 319-323
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