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  • Nicholas C Handy FRS
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  • Nicholas C Handy FRS Publications (1998)


    Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
    Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 23, 10180-10189.


    The geometry and force field of thioformaldehyde
    Carter S, Handy NC
    J MOL SPECTROSC, 1998-12, 2, 263-267.


    "Extensions and tests of ""multimodes': a code to obtain accurate vibration/rotation energies of many-mode molecules"
    Carter S, Bowman JM, Handy NC
    THEOR CHEM ACC, 1998, 01-Apr, 191-198.


    A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species
    Gagliardi L, Willetts A, Skylaris CK, Handy NC, Spencer S, Ioannou AG, Simper AM
    J AM CHEM SOC, 1998, 45, 11727-11731.


    An efficient method for calculating effective core potential integrals which involve projection operators
    Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A, Simper AM
    CHEM PHYS LETT, 1998, 05-Jun, 445-451.


    A new chemical concept: Shape chemical potentials
    Chan GKL, Handy NC
    J CHEM PHYS, 1998, 15, 6287-6295.


    Development and assessment of new exchange-correlation functionals
    Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 15, 6264-6271.


    The electronic, vibrational and rotational contributions to the dipole moment, polarizability, and first and second, hyperpolarizabilities of the BH molecule
    Ingamells VE, Papadopoulos MG, Handy NC, Willetts A
    J CHEM PHYS, 1998, 5, 1845-1859.


    Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide
    Koput J, Carter S, Handy NC
    J PHYS CHEM A, 1998, 31, 6325-6330.


    Learnings from exchange-correlation potentials
    Green WH, Tozer DJ, Handy NC
    CHEM PHYS LETT, 1998, 04-Jun, 465-472.


    The development of new exchange-correlation functionals: 3
    Handy NC, Tozer DJ
    MOL PHYS, 1998-07, 4, 707-715.


    Development of new exchange-correlation functionals. 2
    Tozer DJ, Handy NC
    J PHYS CHEM A, 1998, 18, 3162-3168.


    Potential energy function and vibrational states of HN3 and DN3
    Rosenstock M, Rosmus P, Reinsch EA, Treutler O, Carter S, Handy NC
    MOL PHYS, 1998, 6, 853-865.


    The development of new exchange-correlation functionals
    Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 6, 2545-2555.


    A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations
    Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Spencer S, Willetts A, Simper AM
    CHEM PHYS LETT, 1998, 03-Apr, 187-193.


    General discussion
    Davidson ER, Morokuma K, Nguyen MT, Allen WD, Clary DC, Handy NC, Schatz GC, Light JC, Bowman JM, Zhang JZH, Manthe U, Connor JNL, Jakubetz W, Manolopoulos DE, Kuppermann A, Taylor PR, Anderson JB, Aoiz FJ, Castillo JF, Lagana A, de Aspuru O, Tully JC, Lemoine D, Dobbyn A, Mahapatra S, Miller WH, Poirier B, Stoecklin T, Hutson J, Truhlar DG, Nyman GBL, Huarte-Larranaga F, Gimenez X, Althorpe SC, Balint-Kurti GG, Kouri DJ, Kroes GJ, Riganelli A, Goldfield E, Knowles PJ, Trindle C, Schaefer HF
    FARADAY DISCUSS, 1998, 110, 207-252.



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