53 results on '"Champagne, BenoIt"'
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2. Numerical differentiation method to calculate molecular properties at ground and excited states – Application to Julolidinemalononitrile
3. Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
4. Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
5. Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems
6. Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex
7. Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes
8. Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems
9. Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal–metal bonded systems
10. Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence
11. Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes
12. Selective detection of the antigenic polar heads of model lipid membranes supported on metals from their vibrational nonlinear optical response
13. Electrostatic modeling of the linear optical susceptibilities of 2-methyl-4-nitroaniline, m-nitroaniline, 3-methyl-4-nitropyridine N-oxide and 2-carboxylic acid-4-nitropyridine-1-oxide crystals
14. Approximate spin-projected spin-unrestricted density functional theory method: application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models
15. Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character
16. Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect
17. Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom
18. Theoretical investigation on the polarizability and second hyperpolarizability of polysilole
19. Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
20. Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer
21. Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect
22. Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye
23. First and second hyperpolarizabilities of donor–acceptor disubstituted diphenalenyl radical systems
24. Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties
25. Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra
26. A joined theoretical–experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes
27. Second hyperpolarizabilities ( γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ
28. Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ ortho-quinoid structures and central ring modification
29. Theoretical design of molecular photo- and acido-triggered non-linear optical switches
30. TDDFT investigation of the optical properties of cyanine dyes
31. Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge
32. Hyper-Rayleigh scattering of neutral and charged helicenes
33. Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains
34. Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers
35. Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains
36. Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene
37. Semiempirical time-dependent unrestricted Hartree–Fock approach for the determination of molecular linear and nonlinear optical properties
38. Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH
39. Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers
40. Effective molecular polarizabilities and hyperpolarizabilities in all- trans hexatriene clusters
41. Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts
42. Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
43. Erratum to ‘Hyper-Rayleigh scattering of neutral and charged helicenes’ [Chem. Phys. Lett. 412 (2005) 275]
44. Comment on “Electronic versus vibrational optical nonlinearities of push–pull polymers” by V. Chernyak, S. Tretiak and S. Mukamel
45. Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide
46. Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine
47. Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains
48. Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics
49. Vibrational polarizability and hyperpolarizability of p-nitroaniline
50. The convergence of the direct lattice sums in the random phase approximation method applied to periodic infinite systems
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