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  • Nicholas C Handy FRS
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  • Nicholas C Handy FRS Publications (1997)

    Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions
    Crawford TD, Lee TJ, Handy NC, Schaefer HF
    J CHEM PHYS, 1997, 23, 9980-9984.

    A density functional water dimer potential surface
    Mok DKW, Handy NC, Amos RD
    MOL PHYS, 1997-11, 4, 667-675.

    A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies
    Altmann JA, Handy NC, Ingamells VE
    MOL PHYS, 1997, 3, 339-352.

    The derivation of vibration-rotation kinetic energy operators in internal coordinates.2.
    Colwell SM, Handy NC
    MOL PHYS, 1997, 2, 317-330.

    Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory
    Chan GKL, Tozer DJ, Handy NC
    J CHEM PHYS, 1997, 5, 1536-1543.

    Quantum mechanics in chemistry - Simons,J, Nichols,J
    Handy NC
    NATURE, 1997, 6641, 438-438.

    Anharmonic constants for benzene
    Handy NC, Willetts A
    SPECTROCHIM ACTA A, 1997, 8, 1169-1177.

    Exchange-correlation functionals from ab initio electron densities
    Tozer DJ, Handy NC, Green WH
    CHEM PHYS LETT, 1997, 03-Apr, 183-194.

    Constrained minimizations for the calculation of Kohn-Sham and natural orbitals
    Tozer DJ, Handy NC, Palmieri P
    MOL PHYS, 1997, 3, 567-571.

    Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters
    Jigato MP, Somasundram K, Termath V, Handy NC, King DA
    SURF SCI, 1997, 1, 83-90.

    Determining new functionals from ab initio data
    Tozer DJ, Handy NC
    ABSTR PAP AM CHEM S, 1997, 249-PHYS.

    The rotational levels of the ground vibrational state of formaldehyde
    Carter S, Handy NC, Demaison J
    MOL PHYS, 1997, 5, 729-737.

    Higher-order gradient corrections for exchange-correlation functionals
    Neumann R, Handy NC
    CHEM PHYS LETT, 1997, 01-Feb, 16-22.

    On the accuracy of molecular exchange-correlation potentials computed from electron densities
    Tozer DJ, Somasundram K, Handy NC
    CHEM PHYS LETT, 1997, 6, 614-620.

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