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EQUILIBRIUM GEOMETRIES AND HARMONIC VIBRATIONAL FREQUENCIES OF LANTHANUM TRIHALIDES LAX3 (X=F, CL) - A RELATIVISTIC EFFECTIVE CORE POTENTIAL AB-INITIO MO STUDY
file da validare1993-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, Il
PHOTOELECTRON-SPECTROSCOPY OF F-ELEMENT ORGANOMETALLIC COMPLEXES .10. INVESTIGATION OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF BIS(ETA-PENTAMETHYLCYCLOPENTADIENYL)PHOSPHATHORACYCLOBUTANE BY RELATIVISTIC AB-INITIO, MULTIPOLAR DV-X-ALPHA CALCULATIONS AND GAS-PHASE UV PHOTOELECTRON-SPECTROSCOPY
file da validare1993-01-01 DI BELLA, Santo; Gulino, Antonino; Lanza, Giuseppe; Fragala, Il; Marks, Tj
PHOTOELECTRON-SPECTROSCOPY OF F ELEMENT ORGANOMETALLIC COMPLEXES.11. AN INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF SOME TRIS(ETA(5)-CYCLOPENTADIENYL)THORIUM(IV) AND TRIS(ETA(5)-CYCLOPENTADIENYL)URANIUM(IV) COMPLEXES BY RELATIVISTIC EFFECTIVE CORE POTENTIAL AB-INITIO CALCULATIONS AND GAS-PHASE UV PHOTOELECTRON-SPECTROSCOPY
file da validare1993-01-01 DI BELLA, Santo; Gulino, Antonino; Lanza, Giuseppe; Fragala, Il; Marks, Tj
GEOMETRIES AND ENERGIES OF SMALL GEN (N = 2-6) CLUSTERS - AN AB-INITIO MOLECULAR-ORBITAL STUDY
1993-01-01 Lanza, Giuseppe; Millefiori, S; Millefiori, A; Dupuis, M.
PHOTOELECTRON-SPECTROSCOPY OF F-ELEMENT ORGANOMETALLIC COMPLEXES .12. A COMPARATIVE INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF LANTHANIDE BIS(POLYMETHYLCYCLOPENTADIENYL)HYDROCARBYL COMPLEXES BY RELATIVISTIC AB-INITIO AND DV-X-ALPHA CALCULATIONS AND GAS-PHASE UV PHOTOELECTRON-SPECTROSCOPY
file da validare1994-01-01 DI BELLA, Santo; Gulino, Antonino; Lanza, Giuseppe; Fragala, I; Stern, D; Marks, Tj
AB-INITIO MO STUDY OF THE MOLECULAR-STRUCTURE, VIBRATIONAL FREQUENCIES AND BOND-DISSOCIATION ENERGY OF BIS(2,4-PENTANEDIONATO-O,O')OXOVANADIUM(IV)
file da validare1995-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, Il
AN EFFECTIVE CORE POTENTIAL AB-INITIO STUDY OF ELECTRONIC-STRUCTURE AND BANDWIDTH-CHARGE TRANSPORT RELATIONSHIPS IN LOW-DIMENSIONAL, PARTIALLY OXIDIZED PALLADIUM GLYOXIMATES
file da validare1995-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, I; Marks, Tj; Ratner, Ma
Metal-ligand bonding and bonding energetics in zerovalent lanthanide, group 3, group 4, and group 6 bis(arene) sandwich complexes. A combined solution thermochemical and ab initio quantum chemical investigation
file da validare1996-01-01 King, Wa; DI BELLA, Santo; Lanza, Giuseppe; Khan, K; Duncalf, Dj; Cloke, Fgn; Fragala, Il; Marks, Tj
A relativistic effective core potential ab initio study of molecular geometries and vibrational frequencies of lanthanide trihalides LnX(3) (Ln=Gd, Lu; X=F, Cl)
1996-01-01 Lanza, Giuseppe; Fragala, Il
Electronic structure, molecular geometry, and bonding energetics in zerovalent yttrium and gadolinium bis(arene) sandwich complexes. A theoretical ab initio study
file da validare1996-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, Il; Marks, Tj
Electronic structure and photoelectron spectroscopy of the monomeric uranium(III) alkyl [eta(5)-(CH3)(5)C-5]2UCH[Si(CH3)(3)](2) .13. Photoelectron spectroscopy of f-element organometallic complexes.
file da validare1996-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, Il; Marks, Tj
Electronic structure of bis(2,4-pentanedionato-O,O')oxovanadium(IV). A photoelectron spectroscopy, electronic spectroscopy, and ab initio molecular orbital study
file da validare1996-01-01 DI BELLA, Santo; Lanza, Giuseppe; Gulino, Antonino; Fragala, I.
Growth of epitaxial TlBaCaCuO a-axis oriented films on LaAlO3 buffer layers grown on SrTiO3 (100) substrates
file da validare1997-01-01 Malandrino, Graziella; Frassica, A; Condorelli, Guglielmo Guido; Lanza, Giuseppe; Fragala, Il
Charge distribution and second-order nonlinear optical response of charged centrosymmetric chromophore aggregates. An ab initio electronic structure study of p-nitroaniline dimers
file da validare1997-01-01 DI BELLA, Santo; Lanza, Giuseppe; Fragala, I; Yitzchaik, S; Ratner, Ma; Marks, Tj
Electronic structures and geometries of six-co-ordinate bis(tropolonate)tin hydrocarbyl and chloride complexes. A combined theoretical ab initio and gas-phase photoelectron spectroscopy study
file da validare1997-01-01 Bruno, G; Lanza, Giuseppe; Malandrino, Graziella; Fragala, I.
Effect of Ba-Ca-Cu precursor matrix on the formation and properties of superconducting Tl2Ba2Can-1CunOx films - A combined metalorganic chemical vapour deposition and thallium vapour diffusion approach
file da validare1997-01-01 Malandrino, Graziella; Condorelli, Guglielmo Guido; Lanza, Giuseppe; Fragala, Il; Diuccio, Us; Valentino, M.
Theoretical study of the molecular properties of cerium trihalides and tetrahalides CeX(n) (n = 3, 4; X = F, Cl)
1998-01-01 Lanza, Giuseppe; Fragala, Il
Energetics of metal-ligand multiple bonds. A combined solution thermochemical and ab initio quantum chemical study of M=O bonding in group 6 metallocene oxo complexes
file da validare1998-01-01 Luo, L; Lanza, Giuseppe; Fragala, Il; Stern, Cl; Marks, Tj
Highly electrophilic olefin polymerization catalysts. Counteranion and solvent effects on constrained geometry catalyst ion pair structure and reactivity
file da validare1998-01-01 Lanza, Giuseppe; Fragala, Il; Marks, Tj
Theoretical modeling of "constrained geometry catalysts" beyond the naked cation approach
1999-01-01 Lanza, Giuseppe; Fragala, Il
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