Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN

Research output

Research output per year 2011 2011 2012 2013 2014 2015

• 39 Article

Research output per year

Research output per year

Search results

• (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 Dec 2011, In: Theoretical Chemistry Accounts. 130, 4-6, p. 711-724 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Number 100%
  • Density 100%
  • Polarizability 100%
  • Procedure 75%
  • Electron Particle 25%

• A multistate pH-triggered nonlinear optical switch

  Castet, F., Champagne, B., Pina, F. & Rodriguez, V., 4 Aug 2014, In: ChemPhysChem. 15, 11, p. 2221-2224 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Procedure 100%
  • Electronic State 100%
  • Density 100%
  • Probe 100%
  • Ion 100%

• Axial ligand effects on the diradical characters and second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

  Yamada, T., Takamuku, S., Matsui, H., Champagne, B. & Nakano, M., 2014, In: Chemical Physics Letters. 608, p. 68-73 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Transition Element 100%

• Challenging compounds for calculating hyperpolarizabilities: P-quinodimethane derivatives

  de Wergifosse, M., Wautelet, F., Champagne, B., Kishi, R., Fukuda, K., Matsui, H. & Nakano, M., 1 Jan 2013, In: Journal of physical chemistry A. 117, 22, p. 4709-4715 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • CCSD 75%
  • Density Functional Theory 50%
  • Quinodimethane 50%
  • Procedure 25%

• Design and characterization of molecular nonlinear optical switches

  Castet, F., Rodriguez, V., Pozzo, J-L., Ducasse, L., Plaquet, A. & Champagne, B., 19 Nov 2013, In: Accounts of chemical research. 46, 11, p. 2656-2665 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Amorphous Material 100%

• Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems

  Nakano, M. & Champagne, B., 2015, In: Theoretical Chemistry Accounts. 134, 3

  Research output: Contribution to journal › Article › peer-review

  • Spectra 100%
  • Third-Harmonic Generation 100%
  • Energy 60%
  • Excited State 40%
  • Shape 20%

• Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems

  Nakano, M. & Champagne, B., 28 Jun 2013, In: The journal of chemical physics. 138, 24

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • Electron Configuration 100%
  • Concentration 50%
  • Configuration Interaction 50%

• 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 Feb 2013, In: International Journal of Quantum Chemistry. 113, 4, p. 585-591 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Acetylene 100%
  • Hyperpolarizability 100%
  • Structure 50%
  • Particle Size 50%
  • Group 50%

• Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

  Ségerie, A., Lin, L-L., Liégeois, V., Luo, Y. & Champagne, B., 1 Jan 2014, In: Spectrochimica acta Part A-Molecular and Biomolecular Spectroscopy. 119, p. 34-41 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Absorption Spectra 100%
  • Root-Mean-Square Error 100%
  • IR Absorption 100%

• 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 Feb 2011, In: Journal of physical chemistry A. 115, 6, p. 1117-1124 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • Monomer 100%
  • Nickel 100%
  • Ligand 100%
  • Molecule 14%

• 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 Jun 2012, In: Journal of physical chemistry A. 116, 22, p. 5501-5509 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal Atom 100%
  • Singlet State 16%
  • Atomic Orbital 16%
  • Dimolybdenum 16%
  • Molecular Design 16%

• Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

  Inoue, Y., Yamada, T., Champagne, B. & Nakano, M., 1 Jan 2013, In: Chemical Physics Letters. 570, p. 75-79 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • Ligand 100%
  • Transition Element 100%
  • Electron Particle 33%
  • Bond Length 33%

• From molecular to macroscopic engineering: Shaping hydrogen-bonded organic nanomaterials

  Yoosaf, K., Llanes-Pallas, A., Marangoni, T., Belbakra, A., Marega, R., Botek, E., Champagne, B., Bonifazi, D. & Armaroli, N., 7 Mar 2011, In: Chemistry: A European Journal. 17, 11, p. 3262-3273 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Hydrogen 100%
  • Nanomaterial 100%
  • Temperature 100%
  • Nanocrystalline Material 100%
  • Reaction Temperature 75%

• 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 Jan 2012, In: The journal of chemical physics. 136, 2

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • Configuration Interaction 100%
  • Number 50%
  • Concentration 50%
  • Metal Atom 50%
  11 Downloads (Pure)

• Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution

  Nakano, M., Minami, T., Yoneda, K., Muhammad, S., Kishi, R., Shigeta, Y., Kubo, T., Rougier, L., Champagne, B., Kamada, K. & Ohta, K., 5 May 2011, In: Journal of Physical Chemistry Letters. 2, 9, p. 1094-1098 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electric Field 100%
  • Donor 100%
  • Substitution Reaction 100%
  • Hyperpolarizability 100%
  • Particle Size 33%
  106 Downloads (Pure)

• Impact of antidot structure on the multiradical characters, aromaticities, and third-order nonlinear optical properties of hexagonal graphene nanoflakes

  Yoneda, K., Nakano, M., Inoue, Y., Inui, T., Fukuda, K., Shigeta, Y., Kubo, T. & Champagne, B., 23 Aug 2012, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 116, 33, p. 17787-17795 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Structure 100%
  • Graphene 100%
  • Nanoflake 100%
  • Third-Order Nonlinear Optical Property 100%
  • Number 25%

• Nanostructured cocrystals of a borazine with [60]fullerene

  Kervyn De Meerendre, S., Nakanishi, T., Aimi, J., Saeki, A., Seki, S., Champagne, B. & Bonifazi, D., 1 Jan 2012, In: Journal of Physical Chemistry Letters. 41, 10, p. 1210-1212 3 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Solid 100%
  • Fullerene 100%
  • Borazine 100%
  • Fluorescence 50%
  • Photoconductivity 50%
  139 Downloads (Pure)

• Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. the hydrogen molecule as a test case

  Lopez, X., Piris, M., Nakano, M. & Champagne, B., 14 Jan 2014, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 47, 1, 015101.

  Research output: Contribution to journal › Article › peer-review

  • Molecule 100%
  • Hydrogen 100%
  • Hyperpolarizability 100%
  • Polarizability 100%
  • Concentration 33%

• Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils

  Ségerie, A., Castet, F., Kanoun, M. B., Plaquet, A., Liégeois, V. & Champagne, B., 13 Sept 2011, In: Chemistry of Materials. 23, 17, p. 3993-4001 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Solid 100%
  • Enol 100%
  • Optical Switching 100%
  • Procedure 33%
  • Electrostatic Interaction 33%

• 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 Aug 2014, In: Inorganic Chemistry. 53, 16, p. 8700-8707 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Chromium 100%

• 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 Jun 2011, In: ChemPhysChem. 12, 9, p. 1697-1707 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Graphene 100%
  • Hyperpolarizability 100%
  • Nanoflake 100%
  • Number 30%
  • Structure 30%

• 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 Aug 2011, In: Journal of Physical Chemistry Letters. 2, 16, p. 2063-2066 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Metal 100%
  • Electron Particle 100%
  • Chemical Bond 100%
  • Hyperpolarizability 100%
  • Transition Element 100%
  51 Downloads (Pure)

• Origin of the surface-induced first hyperpolarizability in the C ₆₀/SiO₂ system: SCC-DFTB insight

  Nénon, S. & Champagne, B., 2 Jan 2014, In: Journal of Physical Chemistry Letters. 5, 1, p. 149-153 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Tight-Binding Method 100%

• Pigment violet 19-a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

  Champagne, B., Liégeois, V. & Zutterman, F., 4 Feb 2015, In: Photochemical and Photobiological Sciences. 14, 2, p. 444-456 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Procedure 100%
  • Aqueous Solution 100%
  • Structure 100%
  • Absorption Spectrum 100%
  • Pigment 100%

• QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

  Hidalgo Cardenuto, M. & Champagne, B., 2014, In: The journal of chemical physics. 141, 23, 234104.

  Research output: Contribution to journal › Article › peer-review

  • Concentration 100%
  • Aqueous Solution 100%
  • Nitrobenzene 100%
  • Quantum Mechanics 100%
  • Second Order 100%

• SCC-DFTB calculation of the static first hyperpolarizability: From gas phase molecules to functionalized surfaces

  Nénon, S. & Champagne, B., 2013, In: The journal of chemical physics. 138, 20, 1 p., 204107.

  Research output: Contribution to journal › Article › peer-review

  • Molecule 100%
  • Surface 100%
  • Gas 100%
  • Hyperpolarizability 100%
  • Charge Density 100%

• 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 Dec 2011, In: Physical Chemistry Chemical Physics. 13, 46, p. 20575-20583 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Particle Size 100%
  • Hyperpolarizability 100%
  • Acene 100%
  • Antiaromaticity 100%
  • Spin Polarization 62%

• The odd electron density is the guide toward achieving organic molecules with gigantic third-order nonlinear optical responses

  Yoneda, K., Nakano, M., Fukuda, K. & Champagne, B., 15 Nov 2012, In: Journal of Physical Chemistry Letters. 3, 22, p. 3338-3342 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Hexacene 100%
  45 Downloads (Pure)

• Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

  Nakano, M. & Champagne, B., 20 Aug 2015, In: Journal of Physical Chemistry Letters. 6, 16, p. 3236-3256 21 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Hyperpolarizability 100%
  • Chemical Bond 50%
  • Purity 50%
  • Nonlinear Optical Property 50%
  • Ground State 50%
  154 Downloads (Pure)

• Theoretical insight into the inelastic electron tunneling spectra of an anil derivative

  Ségerie, A., Liégeois, V., Champagne, B., Lin, L-L. & Luo, Y., 5 Dec 2013, In: Journal of physical chemistry A. 117, 48, p. 12783-12795 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Spectra 100%
  • Electron Particle 100%
  • Tunneling 100%
  • Enol 50%
  • Procedure 33%

• Theoretical insight into the second-order NLO response of the bis{4-[2-(4-pyridyl)ethenyl]benzoato}-zinc(II) metal-organic framework

  Zhang, Y. & Champagne, B., 18 Oct 2012, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 116, 41, p. 21973-21981 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Base 100%
  • Second Order 100%
  • Metal Organic Framework 100%
  • Hyperpolarizability 75%
  • Atom 50%

• Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex

  Zhang, Y., Castet, F. & Champagne, B., 14 Jun 2013, In: Chemical Physics Letters. 574, p. 42-46 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Hyperpolarizability 100%
  • Ligand 100%
  • Ruthenium 100%
  • Depolarization 100%
  • Metal 50%

• Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds

  Matsui, H., Fukuda, K., Hirosaki, Y., Takamuku, S., Champagne, B. & Nakano, M., 19 Sept 2013, In: Chemical Physics Letters. 585, p. 112-116 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Substitution Reaction 100%
  • Third-Order Nonlinear Optical Property 100%
  • Procedure 50%
  • Particle Size 50%
  • Density Functional Theory 50%

• Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems

  Yamada, T., Inoue, Y., Champagne, B. & Nakano, M., 30 Jul 2013, In: Chemical Physics Letters. 579, p. 73-77 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Third-Order Nonlinear Optical Property 100%
  • Transition Element 100%
  • Electron Particle 33%
  • Group 33%
  • Hyperpolarizability 33%

• Third-order nonlinear optical properties of one-dimensional open-shell molecular aggregates composed of phenalenyl radicals

  Yoneda, K., Nakano, M., Fukuda, K., Matsui, H., Takamuku, S., Hirosaki, Y., Kubo, T., Kamada, K. & Champagne, B., 25 Aug 2014, In: Chemistry: A European Journal. 20, 35, p. 11129-11136 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Third-Order Nonlinear Optical Property 100%
  • Equilibrium 66%
  • Monomer 66%
  • Tetramer 66%
  • Procedure 33%
  1 Downloads (Pure)

• Third-order nonlinear optical properties of open-shell supermolecular systems composed of acetylene linked phenalenyl radicals

  Nakano, M., Kishi, R., Yoneda, K., Inoue, Y., Inui, T., Shigeta, Y., Kubo, T. & Champagne, B., 11 Aug 2011, In: Journal of physical chemistry A. 115, 31, p. 8767-8777 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron Spin State 100%

• Towards modelling the vibrational signatures of functionalized surfaces: Carboxylic acids on H-Si(111) surfaces

  Tetsassi Feugmo, C. G., Champagne, B., Caudano, Y., Cecchet, F., Chabal, Y. J. & Liégeois, V., 28 Mar 2012, In: Journal of Physics: Condensed Matter . 24, 12, 11 p., 124111.

  Research output: Contribution to journal › Article › peer-review

  • Surface 100%
  • Carboxylic Acid 100%
  • Acid 100%
  • Adsorption 100%
  • Stearic Acid 60%

• 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 Jan 2012, In: Chemical Physics Letters. 523, p. 60-64 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Procedure 100%
  • Metal 100%
  • Density Functional Theory 100%
  • Hyperpolarizability 100%
  • Electron Particle 50%
  3 Downloads (Pure)

• Understanding the second-order nonlinear optical properties of one-dimensional ruthenium(II) ammine complexes

  Zhang, Y. & Champagne, B., 31 Jan 2013, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 117, 4, p. 1833-1848 16 p.

  Research output: Contribution to journal › Article › peer-review

  • Stark Spectroscopy 100%