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COMPARISON OF THE GAUSSIAN AND BESSEL-FUNCTION EXCHANGE FUNCTIONALS WITH THE HARTREE-FOCK EXCHANGE FOR MOLECULES
Authors: LAMING GJ HANDY NC MILLER WH
Citation: Gj. Laming et al., COMPARISON OF THE GAUSSIAN AND BESSEL-FUNCTION EXCHANGE FUNCTIONALS WITH THE HARTREE-FOCK EXCHANGE FOR MOLECULES, Journal of physical chemistry, 99(7), 1995, pp. 1880-1888
THE DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS
Authors: LEE AM HANDY NC COLWELL SM
Citation: Am. Lee et al., THE DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS, The Journal of chemical physics, 103(23), 1995, pp. 10095-10109
EXACT QUANTUM-MECHANICAL VIBRATIONAL KINETIC-ENERGY OPERATOR OF SEQUENTIALLY BONDED MOLECULES IN VALENCE INTERNAL COORDINATES
Authors: CSASZAR AG HANDY NC
Citation: Ag. Csaszar et Nc. Handy, EXACT QUANTUM-MECHANICAL VIBRATIONAL KINETIC-ENERGY OPERATOR OF SEQUENTIALLY BONDED MOLECULES IN VALENCE INTERNAL COORDINATES, The Journal of chemical physics, 102(10), 1995, pp. 3962-3967
SPIN-UNRESTRICTED CHARACTER OF KOHN-SHAM ORBITALS FOR OPEN-SHELL SYSTEMS
Authors: POPLE JA GILL PMW HANDY NC
Citation: Ja. Pople et al., SPIN-UNRESTRICTED CHARACTER OF KOHN-SHAM ORBITALS FOR OPEN-SHELL SYSTEMS, International journal of quantum chemistry, 56(4), 1995, pp. 303-305
INVESTIGATIONS USING THE BECKE-ROUSSEL EXCHANGE FUNCTIONAL
Authors: NEUMANN R HANDY NC
Citation: R. Neumann et Nc. Handy, INVESTIGATIONS USING THE BECKE-ROUSSEL EXCHANGE FUNCTIONAL, Chemical physics letters, 246(4-5), 1995, pp. 381-386
THE VIBRATIONS OF FORMALDEHYDE
Authors: CARTER S PINNAVAIA N HANDY NC
Citation: S. Carter et al., THE VIBRATIONS OF FORMALDEHYDE, Chemical physics letters, 240(5-6), 1995, pp. 400-408
THE PREDICTION OF SPECTROSCOPIC PROPERTIES FROM THE QUARTIC FORCE-FIELD OF NOBR
Authors: KLATT G WILLETTS A HANDY NC ESPOSTI CD
Citation: G. Klatt et al., THE PREDICTION OF SPECTROSCOPIC PROPERTIES FROM THE QUARTIC FORCE-FIELD OF NOBR, Chemical physics letters, 237(3-4), 1995, pp. 273-278
THE ANHARMONIC CONSTANTS FOR A SYMMETRICAL-TOP
Authors: WILLETTS A HANDY NC
Citation: A. Willetts et Nc. Handy, THE ANHARMONIC CONSTANTS FOR A SYMMETRICAL-TOP, Chemical physics letters, 235(3-4), 1995, pp. 286-290
MOLECULAR POLARIZABILITIES - A COMPARISON OF DENSITY-FUNCTIONAL THEORY WITH STANDARD AB-INITIO METHODS
Authors: MCDOWELL SAC AMOS RD HANDY NC
Citation: Sac. Mcdowell et al., MOLECULAR POLARIZABILITIES - A COMPARISON OF DENSITY-FUNCTIONAL THEORY WITH STANDARD AB-INITIO METHODS, Chemical physics letters, 235(1-2), 1995, pp. 1-4
DOES FULMINIC ACID HAVE A BENT EQUILIBRIUM STRUCTURE
Authors: HANDY NC MURRAY CW AMOS RD
Citation: Nc. Handy et al., DOES FULMINIC ACID HAVE A BENT EQUILIBRIUM STRUCTURE, Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties, 69(5), 1994, pp. 755-762
THEORETICAL-STUDY OF THE RENNER-TELLER (A)OVER-TILDE2A1-(X)OVER-TILDE2B1 SYSTEM OF NH2
Authors: GABRIEL W CHAMBAUD G ROSMUS P CARTER S HANDY NC
Citation: W. Gabriel et al., THEORETICAL-STUDY OF THE RENNER-TELLER (A)OVER-TILDE2A1-(X)OVER-TILDE2B1 SYSTEM OF NH2, Molecular physics, 81(6), 1994, pp. 1445-1461
SCALING PROPERTIES OF INHOMOGENEITY KINETIC-ENERGY IN SOME DIATOMIC-MOLECULES, IN RELATION TO DISSOCIATION-ENERGIES
Authors: LAMING GJ NAGY A HANDY NC MARCH NH
Citation: Gj. Laming et al., SCALING PROPERTIES OF INHOMOGENEITY KINETIC-ENERGY IN SOME DIATOMIC-MOLECULES, IN RELATION TO DISSOCIATION-ENERGIES, Molecular physics, 81(6), 1994, pp. 1497-1500
VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES
Authors: COHEN MJ WILLETTS A AMOS RD HANDY NC
Citation: Mj. Cohen et al., VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES, The Journal of chemical physics, 100(6), 1994, pp. 4467-4476
LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY
Authors: KOBAYASHI R AMOS RD HANDY NC
Citation: R. Kobayashi et al., LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY, The Journal of chemical physics, 100(2), 1994, pp. 1375-1379
A KOHN-SHAM METHOD INVOLVING THE DIRECT DETERMINATION OF THE COULOMB POTENTIAL ON A NUMERICAL GRID
Authors: TERMATH V HANDY NC
Citation: V. Termath et Nc. Handy, A KOHN-SHAM METHOD INVOLVING THE DIRECT DETERMINATION OF THE COULOMB POTENTIAL ON A NUMERICAL GRID, Chemical physics letters, 230(1-2), 1994, pp. 17-24
THE CALCULATION OF MAGNETISABILITIES USING CURRENT-DENSITY FUNCTIONALTHEORY
Authors: LEE AM COLWELL SM HANDY NC
Citation: Am. Lee et al., THE CALCULATION OF MAGNETISABILITIES USING CURRENT-DENSITY FUNCTIONALTHEORY, Chemical physics letters, 229(3), 1994, pp. 225-232
DENSITY-FUNCTIONAL THEORY STUDIES OF 4-PI-ELECTRON SYSTEMS
Authors: TERMATH V TOZER DJ HANDY NC
Citation: V. Termath et al., DENSITY-FUNCTIONAL THEORY STUDIES OF 4-PI-ELECTRON SYSTEMS, Chemical physics letters, 228(1-3), 1994, pp. 239-245
DYNAMIC OPTIMIZATION OF MOLECULAR WAVE-FUNCTIONS AND GEOMETRIES
Authors: WILLETTS A HANDY NC
Citation: A. Willetts et Nc. Handy, DYNAMIC OPTIMIZATION OF MOLECULAR WAVE-FUNCTIONS AND GEOMETRIES, Chemical physics letters, 227(1-2), 1994, pp. 194-200
REACTION-RATES OF BRH-]BR+HCL USING SEMICLASSICAL TRANSITION-STATE THEORY(CL)
Authors: COHEN MJ WILLETTS A HANDY NC
Citation: Mj. Cohen et al., REACTION-RATES OF BRH-]BR+HCL USING SEMICLASSICAL TRANSITION-STATE THEORY(CL), Chemical physics letters, 223(5-6), 1994, pp. 459-464
THE DETERMINATION OF MAGNETIZABILITIES USING DENSITY-FUNCTIONAL THEORY
Authors: COLWELL SM HANDY NC
Citation: Sm. Colwell et Nc. Handy, THE DETERMINATION OF MAGNETIZABILITIES USING DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 217(3), 1994, pp. 271-278
DISSOCIATION OF HYDROGEN AND NITROGEN MOLECULES STUDIED USING DENSITY-FUNCTIONAL THEORY
Authors: LEE AM HANDY NC
Citation: Am. Lee et Nc. Handy, DISSOCIATION OF HYDROGEN AND NITROGEN MOLECULES STUDIED USING DENSITY-FUNCTIONAL THEORY, Journal of the Chemical Society. Faraday transactions, 89(22), 1993, pp. 3999-4003
ELECTRON-DENSITIES FROM THE BRUECKNER DOUBLES METHOD
Authors: VANHEUSDEN CM KOBAYASHI R AMOS RD HANDY NC
Citation: Cm. Vanheusden et al., ELECTRON-DENSITIES FROM THE BRUECKNER DOUBLES METHOD, Theoretica Chimica Acta, 86(1-2), 1993, pp. 25-39
KOHN-SHAM CALCULATIONS ON OPEN-SHELL DIATOMIC-MOLECULES
Authors: LAMING GJ HANDY NC AMOS RD
Citation: Gj. Laming et al., KOHN-SHAM CALCULATIONS ON OPEN-SHELL DIATOMIC-MOLECULES, Molecular physics, 80(5), 1993, pp. 1121-1134
SPIN-ORBIT INTERACTIONS FROM SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
Authors: BEARPARK MJ HANDY NC PALMIERI P TARRONI R
Citation: Mj. Bearpark et al., SPIN-ORBIT INTERACTIONS FROM SELF-CONSISTENT-FIELD WAVE-FUNCTIONS, Molecular physics, 80(3), 1993, pp. 479-502
THEORY AND APPLICATIONS OF SPIN-RESTRICTED OPEN-SHELL MOLLER-PLESSET THEORY
Authors: TOZER DJ HANDY NC AMOS RD POPLE JA NOBES RH XIE YM SCHAEFER HF
Citation: Dj. Tozer et al., THEORY AND APPLICATIONS OF SPIN-RESTRICTED OPEN-SHELL MOLLER-PLESSET THEORY, Molecular physics, 79(4), 1993, pp. 777-793
Risultati: 1-25 | 26-50 | 51-75 | 76-87