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  • Nicholas C Handy FRS
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  • Nicholas C Handy FRS Publications (2000)


    Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
    Helgaker T, Watson M, Handy NC
    J CHEM PHYS, 2000, 21, 9402-9409.


    A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states
    Carter S, Handy NC, Puzzarini C, Tarroni R, Palmieri P
    MOL PHYS, 2000-11, 21, 1697-1712.


    Large amplitude vibrations in the X(2)A(1) state of C2B
    Leonard C, Chambaud G, Rosmus P, Carter S, Handy NC, Wyss M, Maier JP
    J CHEM PHYS, 2000, 13, 5228-5234.


    Nuclear shielding constants by density functional theory with gauge including atomic orbitals
    Helgaker T, Wilson PJ, Amos RD, Handy NC
    J CHEM PHYS, 2000, 8, 2983-2989.


    "The vibrations of H2O2, studied by ""multimode,"" with a large amplitude motion"
    Carter S, Handy NC
    J CHEM PHYS, 2000, 3, 987-993.


    Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach
    Wilson PJ, Amos RD, Handy NC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 335-342.


    MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
    Willetts A, Gagliardi L, Ioannou AG, Simper AM, Skylaris CK, Spencer S, Handy NC
    INT REV PHYS CHEM, 2000-07, 3, 327-362.


    Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation
    Shieh JC, Chang JL, Wu JC, Li RH, Mebel AM, Handy NC, Chen YT
    J CHEM PHYS, 2000, 17, 7384-7393.


    On the resolution of identity Coulomb energy approximation in density functional theory
    Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A
    J MOL STRUC-THEOCHEM, 2000, 229-239.


    An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals
    Chan GKL, Handy NC
    J CHEM PHYS, 2000, 13, 5639-5653.


    New generalized gradient approximation functionals
    Boese AD, Doltsinis NL, Handy NC, Sprik M
    J CHEM PHYS, 2000, 4, 1670-1678.


    A theoretical study of plutonium diketone complexes for solvent extraction
    Gagliardi L, Handy NC, Skylaris CK, Willetts A
    CHEM PHYS, 2000, 01-Feb, 47-55.


    Assessment of exchange correlation functionals
    Cohen AJ, Handy NC
    CHEM PHYS LETT, 2000, 01-Feb, 160-166.


    On the determination of excitation energies using density functional theory
    Tozer DJ, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 10, 2117-2121.


    Kinetic energy functionals from the Kohn-Sham potential
    King RA, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 22, 5049-5056.


    Experimental and theoretical anharmonicity for benzene using density functional theory
    Miani A, Cane E, Palmieri P, Trombetti A, Handy NC
    J CHEM PHYS, 2000, 1, 248-259.


    Density functional predictions for metal and ligand nuclear shielding constants in diamagnetic closed-shell first-row transition-metal complexes
    Wilson PJ, Amos RD, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 2, 187-194.



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