Hitoshi Fukui

  • 693 Citations
  • 14 h-Index
20082015
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Résultat de recherche 2008 2015

  • 693 Citations
  • 14 h-Index
  • 24 Article
  • 3 Article dans les actes d'une conférence/un colloque
Filtre
Article
2014

Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: Size dependence and bond-length alternation effect

Fukui, H., Takamuku, S., Yamada, T., Fukuda, K., Takebayashi, T., Shigeta, Y., Kishi, R., Champagne, B. & Nakano, M., 18 août 2014, Dans : Inorganic Chemistry. 53, 16, p. 8700-8707 8 p.

Résultats de recherche: Contribution à un journal/une revueArticle

alternations
Bond length
Chromium
chromium
Metals
2013

Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl-Based Superpolyenes

Nakano, M., Kishi, R., Fukui, H., Minami, T., Yoneda, K., Minamide, S., Inoue, Y., Yamada, T., Ito, S., Muhammad, S., Shigeta, Y., Kubo, T. & Champagne, B., 15 févr. 2013, Dans : International Journal of Quantum Chemistry. 113, 4, p. 585-591 7 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Acetylene
pyrenes
Optical systems
acetylene
rings
2012
1 Downloads (Pure)

Electron donor solvent effects on the (hyper) polarizabilities of a solute presenting singlet diradical character

Takahashi, H., Kubota, K., Fukui, H., Bonness, S., Yoneda, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Nakano, M., 1 janv. 2012, Dans : AIP Conference Proceedings. 1504, p. 899-902 4 p.

Résultats de recherche: Contribution à un journal/une revueArticle

solutes
continuums
boron compounds
solvation
boron
1 Downloads (Pure)

Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

Fukui, H., Nakano, M. & Champagne, B., 27 févr. 2012, Dans : Chemical Physics Letters. 527, p. 11-15 5 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Transition metals
transition metals
analogs
Electrons
augmentation

Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: Effects of the group, of the period, and of the charge of the metal atom

Fukui, H., Inoue, Y., Yamada, T., Ito, S., Shigeta, Y., Kishi, R., Nakano, M. & Champagne, B., 7 juin 2012, Dans : Journal of physical chemistry A. 116, 22, p. 5501-5509 9 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Transition metals
Optical properties
Metals
transition metals
optical properties
11 Downloads (Pure)

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

Nakano, M., Minami, T., Fukui, H., Kishi, R., Shigeta, Y. & Champagne, B., 14 janv. 2012, Dans : The journal of chemical physics. 136, 2

Résultats de recherche: Contribution à un journal/une revueArticle

occupation
configuration interaction
Metals
orbitals
Atoms
4 Downloads (Pure)

Second hyperpolarizabilities of singlet diradical compounds and their radical ions

Fukui, H., Yoneda, K., Botek, E., Champagne, B. & Nakano, M., 1 janv. 2012, Dans : AIP Conference Proceedings. 1504, p. 852-855 4 p.

Résultats de recherche: Contribution à un journal/une revueArticle

anions
ions
charging
dipoles
cations

Theoretical aspects on the evaluation and interpretation of the third-order nonlinear optical properties of diradical compounds

Champagne, B., Botek, E., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Kishi, R., Fukui, H., Takahashi, H. & Nakano, M., 1 janv. 2012, Dans : AIP Conference Proceedings. 1504, p. 844-847 4 p.

Résultats de recherche: Contribution à un journal/une revueArticle

optical properties
evaluation
display devices
conjugation
imidazoles
3 Downloads (Pure)

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

Fukui, H., Inoue, Y., Kishi, R., Shigeta, Y., Nakano, M. & Champagne, B., 27 janv. 2012, Dans : Chemical Physics Letters. 523, p. 60-64 5 p.

Résultats de recherche: Contribution à un journal/une revueArticle

metal shells
Bond length
electron spin
Density functional theory
Metals
2011

(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

Nakano, M., Fukui, H., Minami, T., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B., Botek, E., Kubo, T., Ohta, K. & Kamada, K., 1 déc. 2011, Dans : Theoretical Chemistry Accounts. 130, 4-6, p. 711-724 14 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Graphite
Molecular orbitals
occupation
Density functional theory
Contamination

Enhancement of second hyperpolarizabilities in open-shell singlet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands

Fukui, H., Shigeta, Y., Nakano, M., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 17 févr. 2011, Dans : Journal of physical chemistry A. 115, 6, p. 1117-1124 8 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Nickel
Dimers
monomers
Monomers
dimers

Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (Theor Chem Acc, DOI 10.1007/s00214-010-0871-y)

Nakano, M., Fukui, H., Minami, T., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B., Botek, E., Kubo, T., Ohta, K. & Kamada, K., 1 déc. 2011, Dans : Theoretical Chemistry Accounts. 130, 4-6, p. 725-726 2 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units

Yoneda, K., Nakano, M., Fukui, H., Minami, T., Shigeta, Y., Kubo, T., Botek, E. & Champagne, B., 20 juin 2011, Dans : ChemPhysChem. 12, 9, p. 1697-1707 11 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Graphite
graphene
topology
Topology
orbitals
19 Downloads (Pure)

Origin of the enhancement of the second hyperpolarizabilities in open-shell singlet transition-metal systems with metal-metal multiple bonds

Fukui, H., Nakano, M., Shigeta, Y. & Champagne, B., 18 août 2011, Dans : Journal of Physical Chemistry Letters. 2, 16, p. 2063-2066 4 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Accès ouvert
File
Transition metals
Metals
transition metals
Electrons
augmentation

Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: Relationships with their aromaticity/antiaromaticity

Motomura, S., Nakano, M., Fukui, H., Yoneda, K., Kubo, T., Carion, R. & Champagne, B., 14 déc. 2011, Dans : Physical Chemistry Chemical Physics. 13, 46, p. 20575-20583 9 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Spin polarization
rings
polarization
Aromatic polymers
extremum values
2010

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B. & Botek, E., 6 déc. 2010, Dans : Chemical Physics Letters. 501, 1-3, p. 140-145 6 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Density functional theory
density functional theory
functionals
Molecules
molecules

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

Bonness, S., Fukui, H., Yoneda, K., Kishi, R., Champagne, B., Botek, E. & Nakano, M., 17 juin 2010, Dans : Chemical Physics Letters. 493, 1-3, p. 195-199 5 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Density functional theory
density functional theory
dienes
imidazoles
functionals
2009

Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom

Kubota, K., Takahashi, H., Fukui, H., Bonness, S., Yoneda, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Nakano, M., 6 août 2009, Dans : Chemical Physics Letters. 477, 4-6, p. 309-314 6 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Boron
boron
Atoms
Molecules
Pulse code modulation

Erratum to 'Electron donor solvent effects on the (hyepr)polarizabilities of a singlet diradical molecule involving a boron atom': [Chem. Phys. Lett. 477 (2009) 309] (DOI 10.1016/j.cplett.2009.07.022)

Kubota, K., Takahashi, H., Fukui, H., Bonness, S., Yoneda, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Nakano, M., 7 sept. 2009, Dans : Chemical Physics Letters. 479, 1-3

Résultats de recherche: Contribution à un journal/une revueArticle

Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

Nagai, H., Nakano, M., Yoneda, K., Fukui, H., Minami, T., Bonness, S., Kishi, R., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 6 août 2009, Dans : Chemical Physics Letters. 477, 4-6, p. 355-359 5 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Graphite
graphene
Optical properties
optical properties
Density functional theory

Third-order nonlinear optical properties of open-shell systems: Diradical character and spin state dependences

Nakano, M., Fukui, H., Nagai, H., Minami, T., Kishi, R., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 janv. 2009, Dans : AIP Conference Proceedings. 1108, p. 43-53 11 p.

Résultats de recherche: Contribution à un journal/une revueArticle

optical properties
optical materials
atomic energy levels
molecular orbitals
density functional theory
2008

Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer

Nakano, M., Takebe, A., Kishi, R., Fukui, H., Minami, T., Kubota, K., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 10 mars 2008, Dans : Chemical Physics Letters. 454, 1-3, p. 97-104 8 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Dimers
dimers
monomers
Monomers
rings

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

Nakano, M., Nagai, H., Fukui, H., Yoneda, K., Kishi, R., Takahashi, H., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 15 déc. 2008, Dans : Chemical Physics Letters. 467, 1-3, p. 120-125 6 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Optical systems
Ground state
Density functional theory
Optical properties
optical properties

Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands

Fukui, H., Kishi, R., Minami, T., Nagai, H., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Nakano, M., 11 sept. 2008, Dans : Journal of physical chemistry A. 112, 36, p. 8423-8429 7 p.

Résultats de recherche: Contribution à un journal/une revueArticle

Nickel
Electronegativity
nickel
Ligands
ligands