75 results on '"Handy, Nicholas C."'
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2. Hartree–Fock orbitals which obey the nuclear cusp condition
3. The nodes of Hartree–Fock wavefunctions and their orbitals
4. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
5. Comment on: “The Renner effect in triatomic molecules with application to CH2+, MgNC and NH2” by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker
6. Infrared intensities from the Multimode code
7. Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field
8. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field
9. The barrier to inversion of ammonia
10. Anharmonic frequencies and Berry pseudorotation motion in PF5
11. The vibrational levels of ammonia
12. Study of excited states of furan and pyrrole by time-dependent density functional theory
13. The vibrations of benzene, studied by `Multimode'
14. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates
15. Assessment of a new local exchange functional OPTX
16. Assessment of exchange correlation functionals
17. A theoretical study of plutonium diketone complexes for solvent extraction
18. Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
19. Density functional calculations of the hyperpolarisabilities of small molecules
20. The vibrational–rotational energy levels of silanone
21. The Geometry and Force Field of Thioformaldehyde
22. An efficient method for calculating effective core potential integrals which involve projection operators
23. Learnings from exchange-correlation potentials
24. A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations
25. Exchange-correlation functionals from ab initio electron densities
26. Anharmonic constants for benzene
27. Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters
28. On the accuracy of molecular exchange-correlation potentials computed from electron densities
29. Higher-order gradient corrections for exchange-correlation functionals
30. The Geometry of Formaldehyde
31. Investigations using the Becke95 correlation functional
32. The adiabatic approximation
33. The diagonal born-oppenheimer correction for He2+ and F+H2
34. An Improved Anharmonic Potential for CHF3
35. Anharmonic effects in the infra-red spectrum of SiH3Br — an ab initio study
36. Towards accurate exchange-correlation potentials for molecules
37. Investigations using the Becke-Roussel exchange functional
38. The vibrations of formaldehyde
39. The prediction of spectroscopic properties from the quartic force field of NOBr
40. Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
41. An improved anharmonic force field of CHClF2
42. A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid
43. The calculation of magnetisabilities using current density functional theory
44. Dynamic optimisation of molecular wavefunctions and geometries
45. Density functional theory studies of 4-π-electron systems
46. Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory
47. The determination of magnetisabilities using density functional theory
48. The Feenberg series. An alternative to the Møller-Plesset series
49. The determination of hyperpolarisabilities using density functional theory
50. The harmonic and the anharmonic force field of FSN
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