86 results on '"Handy, Nicholas C."'
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2. Hartree–Fock orbitals which obey the nuclear cusp condition
3. Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field
4. The vibrational levels of ammonia
5. A theoretical study of plutonium diketone complexes for solvent extraction
6. Assessment of exchange correlation functionals
7. Density functional calculations of the hyperpolarisabilities of small molecules
8. Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
9. The vibrational–rotational energy levels of silanone
10. Chapter 11 - Progress in the quantum description of vibrational motion of polyatomic molecules
11. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
12. The nodes of Hartree–Fock wavefunctions and their orbitals
13. Infrared intensities from the M ultimode code
14. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field
15. The barrier to inversion of ammonia
16. Anharmonic frequencies and Berry pseudorotation motion in PF 5
17. On the representation of potential energy surfaces of polyatomic molecules in normal coordinates
18. Study of excited states of furan and pyrrole by time-dependent density functional theory
19. The vibrations of benzene, studied by `Multimode'
20. Assessment of a new local exchange functional OPTX
21. Comment on: “The Renner effect in triatomic molecules with application to CH 2+, MgNC and NH 2” by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker : (Spectrochimica Acta A58 763–794 (2002))
22. Anharmonic constants for benzene
23. An improved anharmonic force field of CHClF 2
24. Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters
25. Benchmark calculations of first principles rotational and ro-vibrational line strenghts
26. A determinant based full configuration interaction program
27. Density functional theory studies of 4-π-electron systems
28. Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets
29. Gradient theory applied to restricted (open-shell) Møller—Plesset theory
30. Structures and vibrational frequencies of FOOF and FONO using density functional theory
31. Restricted Møller—Plesset theory for open-shell molecules
32. Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory
33. Low-spin open-shell perturbation theory
34. Open-shell M∅ller—Plesset perturbation theory
35. The Feenberg series. An alternative to the Møller-Plesset series
36. The harmonic and the anharmonic force field of FSN
37. Spin contamination in single-determinant wavefunctions
38. Size-consistent Brueckner theory limited to double and triple substitutions
39. Ab initio prediction of fundamental, overtone and combination band infrared intensities
40. Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities
41. Size-consistent Brueckner theory limited to double substitutions
42. Stationary points on the potential energy surface of (C 2H 2) 3
43. The structure and vibrational frequencies of the ArH 3+ ion and its isotopomers
44. Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical
45. A study of nitrosyl fluoride
46. On the accuracy of higher-order force constants calculated at the self-consistent field level of theory
47. Spin-orbit and diagonal born-oppenheimer corrections for the reaction F + H 2 → HF + H
48. The ethylene radical cation: Twisted or planar?
49. Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water
50. An efficient method for calculating effective core potential integrals which involve projection operators
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