AAAAAA

   
Results: 1-12 |
Results: 12
SOLVATION EFFECTS ON REACTION PROFILES BY THE POLARIZABLE CONTINUUM MODEL COUPLED WITH THE GAUSSIAN DENSITY-FUNCTIONAL METHOD
Authors: MINEVA T RUSSO N SICILIA E
Citation: T. Mineva et al., SOLVATION EFFECTS ON REACTION PROFILES BY THE POLARIZABLE CONTINUUM MODEL COUPLED WITH THE GAUSSIAN DENSITY-FUNCTIONAL METHOD, Journal of computational chemistry, 19(3), 1998, pp. 290-299
DENSITY-FUNCTIONAL APPROACH TO HARDNESS EVALUATION AND ITS USE IN THESTUDY OF THE MAXIMUM HARDNESS PRINCIPLE
Authors: MINEVA T SICILIA E RUSSO N
Citation: T. Mineva et al., DENSITY-FUNCTIONAL APPROACH TO HARDNESS EVALUATION AND ITS USE IN THESTUDY OF THE MAXIMUM HARDNESS PRINCIPLE, Journal of the American Chemical Society, 120(35), 1998, pp. 9053-9058
DENSITY-FUNCTIONAL POTENTIAL-ENERGY HYPERSURFACE AND REACTIVITY INDEXES IN THE ISOMERIZATION OF X3H+ (X = O, S, SE, TE)
Authors: MINEVA T RUSSO N SICILIA E TOSCANO M
Citation: T. Mineva et al., DENSITY-FUNCTIONAL POTENTIAL-ENERGY HYPERSURFACE AND REACTIVITY INDEXES IN THE ISOMERIZATION OF X3H+ (X = O, S, SE, TE), Journal of the Chemical Society. Faraday transactions, 93(18), 1997, pp. 3309-3312
DENSITY-FUNCTIONAL POTENTIAL-ENERGY HYPERSURFACE OF PROTONATED OZONE - A COMPARISON BETWEEN DIFFERENT GRADIENT-CORRECTED NONLOCAL FUNCTIONALS
Authors: RUBIO J RUSSO N SICILIA E
Citation: J. Rubio et al., DENSITY-FUNCTIONAL POTENTIAL-ENERGY HYPERSURFACE OF PROTONATED OZONE - A COMPARISON BETWEEN DIFFERENT GRADIENT-CORRECTED NONLOCAL FUNCTIONALS, International journal of quantum chemistry, 61(3), 1997, pp. 415-420
DENSITY-FUNCTIONAL INVESTIGATION OF THE MOLECULAR GEOMETRIES, HARMONIC VIBRATIONAL FREQUENCIES, SINGLET-TRIPLET ENERGY SEPARATIONS, ADIABATIC IONIZATION-POTENTIALS, AND ELECTRON-AFFINITIES OF XY(2) (X=SI, GE, SN, Y=F, CL) SYSTEMS
Authors: SICILIA E TOSCANO M MINEVA T RUSSO N
Citation: E. Sicilia et al., DENSITY-FUNCTIONAL INVESTIGATION OF THE MOLECULAR GEOMETRIES, HARMONIC VIBRATIONAL FREQUENCIES, SINGLET-TRIPLET ENERGY SEPARATIONS, ADIABATIC IONIZATION-POTENTIALS, AND ELECTRON-AFFINITIES OF XY(2) (X=SI, GE, SN, Y=F, CL) SYSTEMS, International journal of quantum chemistry, 61(3), 1997, pp. 571-577
MOLECULAR QUADRUPOLE-MOMENTS, 2ND MOMENTS, AND DIAMAGNETIC SUSCEPTIBILITIES EVALUATED USING THE GENERALIZED GRADIENT APPROXIMATION IN THE FRAMEWORK OF GAUSSIAN DENSITY-FUNCTIONAL METHOD
Authors: DELUCA G RUSSO N SICILIA E TOSCANO M
Citation: G. Deluca et al., MOLECULAR QUADRUPOLE-MOMENTS, 2ND MOMENTS, AND DIAMAGNETIC SUSCEPTIBILITIES EVALUATED USING THE GENERALIZED GRADIENT APPROXIMATION IN THE FRAMEWORK OF GAUSSIAN DENSITY-FUNCTIONAL METHOD, The Journal of chemical physics, 105(8), 1996, pp. 3206-3210
THEORETICAL EVALUATION OF QUADRUPOLE-MOMENTS BY USING GAUSSIAN DENSITY-FUNCTIONAL METHOD
Authors: DELUCA G RUSSO N SICILIA E TOSCANO M
Citation: G. Deluca et al., THEORETICAL EVALUATION OF QUADRUPOLE-MOMENTS BY USING GAUSSIAN DENSITY-FUNCTIONAL METHOD, Gazzetta chimica italiana, 126(7), 1996, pp. 441-444
SPECTROSCOPIC CONSTANTS OF SIH2, GEH2, SNH2, AND THEIR CATIONS AND ANIONS FROM DENSITY-FUNCTIONAL COMPUTATIONS
Authors: MINEVA T RUSSO N SICILIA E TOSCANO M
Citation: T. Mineva et al., SPECTROSCOPIC CONSTANTS OF SIH2, GEH2, SNH2, AND THEIR CATIONS AND ANIONS FROM DENSITY-FUNCTIONAL COMPUTATIONS, International journal of quantum chemistry, 56(6), 1995, pp. 669-675
DETERMINATION OF THE HEAT OF FORMATION OF OXYGEN-CONTAINING RADICALS USING DENSITY-FUNCTIONAL THEORY
Authors: SICILIA E DIMAIO FP RUSSO N
Citation: E. Sicilia et al., DETERMINATION OF THE HEAT OF FORMATION OF OXYGEN-CONTAINING RADICALS USING DENSITY-FUNCTIONAL THEORY, Journal of molecular structure. Theochem, 116, 1994, pp. 13-16
GRAPHICAL INTERACTIVE STRATEGY FOR THE ANALYSIS OF NMR-SPECTRA IN LIQUID-CRYSTALLINE PHASES
Authors: CELEBRE G DELUCA G LONGERI M SICILIA E
Citation: G. Celebre et al., GRAPHICAL INTERACTIVE STRATEGY FOR THE ANALYSIS OF NMR-SPECTRA IN LIQUID-CRYSTALLINE PHASES, Journal of chemical information and computer sciences, 34(3), 1994, pp. 539-545
FEATURES OF THE POTENTIAL-ENERGY SURFACE FOR THE CH3+O2 REACTION CHANNELS
Authors: SICILIA E DIMAIO FP RUSSO N
Citation: E. Sicilia et al., FEATURES OF THE POTENTIAL-ENERGY SURFACE FOR THE CH3+O2 REACTION CHANNELS, Chemical physics letters, 225(1-3), 1994, pp. 208-212
SINGLET-TRIPLET GAP IN HCI HALOCARBENE
Authors: RUSSO N SICILIA E TOSCANO M
Citation: N. Russo et al., SINGLET-TRIPLET GAP IN HCI HALOCARBENE, Chemical physics letters, 213(3-4), 1993, pp. 245-249
Risultati: 1-12 |