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Results: 1-7 |
Results: 7
AB-INITIO STUDY OF THE ADDUCTS OF SMALL MOLECULES WITH THE ISOLATED HYDROXYL OF SILICA AND THE BRONSTED SITE IN ZEOLITES - A COMPARISON BETWEEN B3-LYP AND MP2 METHODS
Authors: CIVALLERI B GARRONE E UGLIENGO P
Citation: B. Civalleri et al., AB-INITIO STUDY OF THE ADDUCTS OF SMALL MOLECULES WITH THE ISOLATED HYDROXYL OF SILICA AND THE BRONSTED SITE IN ZEOLITES - A COMPARISON BETWEEN B3-LYP AND MP2 METHODS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(13), 1998, pp. 2373-2382
H3SIOH AND F3SIOH AS MODELS FOR ISOLATED HYDROXYL-GROUPS OF AMORPHOUSSILICA - AN AB-INITIO STUDY OF THE ADDUCTS WITH DIHYDROGEN AND CARBON-MONOXIDE
Authors: SENCHENYA IN CIVALLERI B UGLIENGO P GARRONE E
Citation: In. Senchenya et al., H3SIOH AND F3SIOH AS MODELS FOR ISOLATED HYDROXYL-GROUPS OF AMORPHOUSSILICA - AN AB-INITIO STUDY OF THE ADDUCTS WITH DIHYDROGEN AND CARBON-MONOXIDE, Surface science, 413, 1998, pp. 141-157
VIBRATIONAL-MODES OF ISOLATED HYDROXYLS OF SILICA COMPUTED AB-INITIO IN A CLUSTER APPROACH
Authors: CIVALLERI B GARRONE E UGLIENGO P
Citation: B. Civalleri et al., VIBRATIONAL-MODES OF ISOLATED HYDROXYLS OF SILICA COMPUTED AB-INITIO IN A CLUSTER APPROACH, Chemical physics letters, 294(1-3), 1998, pp. 103-108
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
REPULSIVE AND ATTRACTIVE INTERACTIONS BETWEEN BRONSTED SITES AND HYDROCARBON SPECIES WITH PARTIAL CARBOCATIONIC CHARACTER IN RESTRICTED SPACES - COMPARISON OF IR RESULTS AND AB-INITIO CALCULATIONS
Authors: BORDIGA S CIVALLERI B SPOTO G PAZE C LAMBERTI C UGLIENGO P ZECCHINA A
Citation: S. Bordiga et al., REPULSIVE AND ATTRACTIVE INTERACTIONS BETWEEN BRONSTED SITES AND HYDROCARBON SPECIES WITH PARTIAL CARBOCATIONIC CHARACTER IN RESTRICTED SPACES - COMPARISON OF IR RESULTS AND AB-INITIO CALCULATIONS, Journal of the Chemical Society. Faraday transactions, 93(21), 1997, pp. 3893-3898
DENSITY-FUNCTIONAL STUDY OF HYDROGEN-BONDED SYSTEMS - FROM GAS-PHASE ADDUCTS TO CATALYTICALLY RELEVANT SYSTEMS
Authors: UGLIENGO P CIVALLERI B GARRONE E
Citation: P. Ugliengo et al., DENSITY-FUNCTIONAL STUDY OF HYDROGEN-BONDED SYSTEMS - FROM GAS-PHASE ADDUCTS TO CATALYTICALLY RELEVANT SYSTEMS, Nuovo cimento della Societa italiana di fisica. D, Condensed matter,atomic, molecular and chemical physics, biophysics, 19(11), 1997, pp. 1765-1771
DENSITY-FUNCTIONAL STUDY OF HYDROGEN-BONDED SYSTEMS - ENERGETIC AND VIBRATIONAL FEATURES OF SOME GAS-PHASE ADDUCTS OF HYDROGEN-FLUORIDE
Authors: CIVALLERI B GARRONE E UGLIENGO P
Citation: B. Civalleri et al., DENSITY-FUNCTIONAL STUDY OF HYDROGEN-BONDED SYSTEMS - ENERGETIC AND VIBRATIONAL FEATURES OF SOME GAS-PHASE ADDUCTS OF HYDROGEN-FLUORIDE, Journal of molecular structure. Theochem, 419, 1997, pp. 227-238
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