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Results: 1-25/87
Authors:
KOPUT J
CARTER S
HANDY NC
Citation: J. Koput et al., POTENTIAL-ENERGY SURFACE AND VIBRATIONAL-ROTATIONAL ENERGY-LEVELS OF HYDROGEN-PEROXIDE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(31), 1998, pp. 6325-6330
Authors:
TOZER DJ
HANDY NC
Citation: Dj. Tozer et Nc. Handy, DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS - 2, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(18), 1998, pp. 3162-3168
Authors:
HANDY NC
TOZER DJ
Citation: Nc. Handy et Dj. Tozer, THE DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS - 3, Molecular physics, 94(4), 1998, pp. 707-715
Authors:
ROSENSTOCK M
ROSMUS P
REINSCH EA
TREUTLER O
CARTER S
HANDY NC
Citation: M. Rosenstock et al., POTENTIAL-ENERGY FUNCTION AND VIBRATIONAL-STATES OF HN3 AND DN3, Molecular physics, 93(6), 1998, pp. 853-865
Authors:
INGAMELLS VE
PAPADOPOULOS MG
HANDY NC
WILLETTS A
Citation: Ve. Ingamells et al., THE ELECTRONIC, VIBRATIONAL AND ROTATIONAL CONTRIBUTIONS TO THE DIPOLE-MOMENT, POLARIZABILITY, AND FIRST AND 2ND, HYPERPOLARIZABILITIES OF THE BH MOLECULE, The Journal of chemical physics, 109(5), 1998, pp. 1845-1859
Authors:
HAMPRECHT FA
COHEN AJ
TOZER DJ
HANDY NC
Citation: Fa. Hamprecht et al., DEVELOPMENT AND ASSESSMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS, The Journal of chemical physics, 109(15), 1998, pp. 6264-6271
Authors:
CHAN GKL
HANDY NC
Citation: Gkl. Chan et Nc. Handy, A NEW CHEMICAL CONCEPT - SHAPE CHEMICAL-POTENTIALS, The Journal of chemical physics, 109(15), 1998, pp. 6287-6295
Authors:
TOZER DJ
HANDY NC
Citation: Dj. Tozer et Nc. Handy, THE DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS, The Journal of chemical physics, 108(6), 1998, pp. 2545-2555
Authors:
SKYLARIS CK
GAGLIARDI L
HANDY NC
IOANNOU AG
SPENCER S
WILLETTS A
SIMPER AM
Citation: Ck. Skylaris et al., AN EFFICIENT METHOD FOR CALCULATING EFFECTIVE CORE POTENTIAL INTEGRALS WHICH INVOLVE PROJECTION OPERATORS, Chemical physics letters, 296(5-6), 1998, pp. 445-451
Authors:
GREEN WH
TOZER DJ
HANDY NC
Citation: Wh. Green et al., LEARNINGS FROM EXCHANGE-CORRELATION POTENTIALS, Chemical physics letters, 290(4-6), 1998, pp. 465-472
Authors:
GAGLIARDI L
HANDY NC
IOANNOU AG
SKYLARIS CK
SPENCER S
WILLETTS A
SIMPER AM
Citation: L. Gagliardi et al., A 2-CENTER IMPLEMENTATION OF THE DOUGLAS-KROLL TRANSFORMATION IN RELATIVISTIC CALCULATIONS, Chemical physics letters, 283(3-4), 1998, pp. 187-193
Authors:
GAGLIARDI L
WILLETTS A
SKYLARIS CK
HANDY NC
SPENCER S
IOANNOU AG
SIMPER AM
Citation: L. Gagliardi et al., A RELATIVISTIC DENSITY-FUNCTIONAL STUDY ON THE URANIUM HEXAFLUORIDE AND PLUTONIUM HEXAFLUORIDE MONOMER AND DIMER SPECIES, Journal of the American Chemical Society, 120(45), 1998, pp. 11727-11731
Authors:
HANDY NC
WILLETTS A
Citation: Nc. Handy et A. Willetts, ANHARMONIC CONSTANTS FOR BENZENE, SPECT ACT A, 53(8), 1997, pp. 1169-1177
Authors:
JIGATO MP
SOMASUNDRAM K
TERMATH V
HANDY NC
KING DA
Citation: Mp. Jigato et al., VIBRATIONAL FREQUENCIES FOR NO CHEMISORBED ON DIFFERENT SITES - DFT CALCULATIONS ON PD CLUSTERS, Surface science, 380(1), 1997, pp. 83-90
Authors:
HANDY NC
Citation: Nc. Handy, QUANTUM-MECHANICS IN CHEMISTRY - SIMONS,J, NICHOLS,J, Nature, 388(6641), 1997, pp. 438-438
Authors:
MOK DKW
HANDY NC
AMOS RD
Citation: Dkw. Mok et al., A DENSITY-FUNCTIONAL WATER DIMER POTENTIAL SURFACE, Molecular physics, 92(4), 1997, pp. 667-675
Authors:
ALTMANN JA
HANDY NC
INGAMELLS VE
Citation: Ja. Altmann et al., A STUDY OF SULFUR-CONTAINING MOLECULES USING HARTREE-FOCK, MP2 AND DFT (HYBRID) METHODOLOGIES, Molecular physics, 92(3), 1997, pp. 339-352
Authors:
COLWELL SM
HANDY NC
Citation: Sm. Colwell et Nc. Handy, THE DERIVATION OF VIBRATION-ROTATION KINETIC-ENERGY OPERATORS IN INTERNAL COORDINATES .2., Molecular physics, 92(2), 1997, pp. 317-330
Authors:
TOZER DJ
HANDY NC
PALMIERI P
Citation: Dj. Tozer et al., CONSTRAINED MINIMIZATIONS FOR THE CALCULATION OF KOHN-SHAM AND NATURAL ORBITALS, Molecular physics, 91(3), 1997, pp. 567-571
Authors:
CARTER S
HANDY NC
DEMAISON J
Citation: S. Carter et al., THE ROTATIONAL LEVELS OF THE GROUND VIBRATIONAL-STATE OF FORMALDEHYDE, Molecular physics, 90(5), 1997, pp. 729-737
Authors:
CHAN GKL
TOZER DJ
HANDY NC
Citation: Gkl. Chan et al., CORRELATION POTENTIALS AND FUNCTIONALS IN HARTREE-FOCK-KOHN-SHAM THEORY, The Journal of chemical physics, 107(5), 1997, pp. 1536-1543
Authors:
CRAWFORD TD
LEE TJ
HANDY NC
SCHAEFER HF
Citation: Td. Crawford et al., SPIN-RESTRICTED BRUECKNER ORBITALS FOR COUPLED-CLUSTER WAVE-FUNCTIONS, The Journal of chemical physics, 107(23), 1997, pp. 9980-9984
Authors:
TOZER DJ
HANDY NC
GREEN WH
Citation: Dj. Tozer et al., EXCHANGE-CORRELATION FUNCTIONALS FROM AB-INITIO ELECTRON-DENSITIES, Chemical physics letters, 273(3-4), 1997, pp. 183-194
Authors:
NEUMANN R
HANDY NC
Citation: R. Neumann et Nc. Handy, HIGHER-ORDER GRADIENT CORRECTIONS FOR EXCHANGE-CORRELATION FUNCTIONALS, Chemical physics letters, 266(1-2), 1997, pp. 16-22
Authors:
TOZER DJ
SOMASUNDRAM K
HANDY NC
Citation: Dj. Tozer et al., ON THE ACCURACY OF MOLECULAR EXCHANGE-CORRELATION POTENTIALS COMPUTEDFROM ELECTRON-DENSITIES, Chemical physics letters, 265(6), 1997, pp. 614-620