Edith Botek

  • 3364 Citations
  • 34 h-Index
1985 …2018
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Research Output 1996 2018

  • 3364 Citations
  • 34 h-Index
  • 106 Article
  • 6 Conference contribution
  • 1 Paper
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Article

One- and two-photon absorptions in open-shell singlet systems

Nakano, M., Yoneda, K., Kishi, R., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 136-143 7 p.

Research output: Contribution to journalArticle

photons
absorption cross sections
configuration interaction
damping
valence

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

De Wergifosse, M., Botek, E., De Meulenaere, E., Clays, K. & Champagne, B., 17 May 2018, In : Journal of physical chemistry A. 122, 19, p. 4993-5005 13 p.

Research output: Contribution to journalArticle

proteins
Proteins
Chromophores
chromophores
Electron correlations

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 journalArticle

Graphite
graphene
topology
Topology
orbitals

Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

Nakano, M., Kishi, R., Ohta, S., Takebe, A., Takahashi, H., Furukawa, S. I., Kubo, T., Morita, Y., Nakasuji, K., Yamaguchi, K., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 28 Aug 2006, In : The journal of chemical physics. 125, 7, 074113.

Research output: Contribution to journalArticle

Excited states
augmentation
Electron transitions
conjugation
Optical systems

Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations

Champagne, B., Botek, E., Quinet, O., Nakano, M., Kishi, R., Nitta, T. & Yamaguchi, K., 27 May 2005, In : Chemical Physics Letters. 407, 4-6, p. 372-378 7 p.

Research output: Contribution to journalArticle

Polyacetylenes
polyacetylene
Bearings (structural)
projection
Solitons

Prediction of first hyperpolarizability of fluorescent proteins

De Meulenaere, E., de Wergifosse, M., Botek, E., Vanderleyden, J., Champagne, B. & Clays, K., 2015, In : AIP Conference Proceedings. 1642, p. 522

Research output: Contribution to journalArticle

Quantum chemistry
quantum chemistry
Vibrational spectra
Chromophores
Harmonic generation

Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: A new paradigm for nonlinear optics

Nakano, M., Kishi, R., Ohta, S., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Botek, E. & Champagne, B., 20 Jul 2007, In : Physical review letters. 99, 3, 033001.

Research output: Contribution to journalArticle

nonlinear optics
optical materials
optical properties
interactions
augmentation

Remarkable two-photon absorption in open-shell singlet systems

Nakano, M., Yoneda, K., Kishi, R., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Botek, E. & Champagne, B., 1 Dec 2009, In : The journal of chemical physics. 131, 11, 114316.

Research output: Contribution to journalArticle

Photons
photons
Excited states
Ground state
Optical properties

RPA AM1 Calculations of NMR spin-spin coupling constants. Geminal 119Sn-119Sn couplings.

Aucar, GA., Botek, E., Gomez, SB., Sproviero, E. & Contreras, RH., 1996, In : J. Organomet. Chem.. 524

Research output: Contribution to journalArticle

Second-harmonic generation in GFP-like proteins

Asselberghs, I., Flors, C., Ferrighi, L., Botek, E., Champagne, B., Mizuno, H., Ando, R., Miyawaki, A., Hofkens, J., Van Der Auweraer, M. & Clays, K., 19 Nov 2008, In : Journal of the American Chemical Society. 130, 46, p. 15713-15719 7 p.

Research output: Contribution to journalArticle

Harmonic generation
Green Fluorescent Proteins
Electrophysiological Phenomena
Proteins
Fluorophores

Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes: Diradical character, charged state, and spin state dependences

Nakano, M., Kishi, R., Nakagawa, N., Ohta, S., Takahashi, H., Furukawa, S. I., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamada, S. & Yamaguchi, K., 30 Mar 2006, In : Journal of physical chemistry A. 110, 12, p. 4238-4243 6 p.

Research output: Contribution to journalArticle

Benzene
benzene
charging
approximation

Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ

Nakano, M., Takebe, A., Kishi, R., Ohta, S., Nate, M., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Furukawa, S., Morita, Y. & Nakasuji, K., 11 Dec 2006, In : Chemical Physics Letters. 432, 4-6, p. 473-479 7 p.

Research output: Contribution to journalArticle

Bond length
Chain length
alternations
Hydrogen
interactions

Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification

Nakano, M., Nakagawa, N., Ohta, S., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K. & Yamaguchi, K., 29 Sep 2006, In : Chemical Physics Letters. 429, 1-3, p. 174-179 6 p.

Research output: Contribution to journalArticle

Thiophenes
thiophenes
rings
Benzene
Sulfur
4 Downloads (Pure)

Second hyperpolarizabilities of singlet diradical compounds and their radical ions

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

Research output: Contribution to journalArticle

anions
ions
charging
dipoles
cations

Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: Effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings

Nakano, M., Nakagawa, N., Kishi, R., Ohta, S., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Morita, Y., Nakasuji, K. & Yamaguchi, K., 20 Sep 2007, In : Journal of physical chemistry A. 111, 37, p. 9102-9110 9 p.

Research output: Contribution to journalArticle

Charge transfer
Substitution reactions
substitutes
rings
Charge distribution

Second hyperpolarizability (γ) of singlet diradical system: Dependence of γ on the diradical character

Nakano, M., Kishi, R., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Yamaguchi, K., 10 Feb 2005, In : Journal of physical chemistry A. 109, 5, p. 885-891 7 p.

Research output: Contribution to journalArticle

Carbon
carbon
Bond length
Molecular orbitals
Ground state

Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

Ohta, S., Nakano, M., Kubo, T., Kamada, K., Ohta, K., Kishi, R., Nakagawa, N., Champagne, B., Botek, E., Umezaki, S. Y., Takebe, A., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K. & Yamaguchi, K., 21 Mar 2006, In : Chemical Physics Letters. 420, 4-6, p. 432-437 6 p.

Research output: Contribution to journalArticle

Acetylene
conjugation
acetylene
Molecules
Density functional theory

Second hyperpolarizability of zethrenes.

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 2007, In : CoLe. 3, 2-4, p. 333-338 6 p.

Research output: Contribution to journalArticle

Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging

De Meulenaere, E., Asselberghs, I., De Wergifosse, M., Botek, E., Spaepen, S., Champagne, B., Vanderleyden, J. & Clays, K., 28 Oct 2009, In : Journal of Materials Chemistry. 19, 40, p. 7514-7519 6 p.

Research output: Contribution to journalArticle

Optical properties
Proteins
Imaging techniques
Rayleigh scattering
Chromophores
2 Downloads (Pure)

Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers

Castet, F., Méreau, R., Botek, E. & Champagne, B., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 559-563 5 p.

Research output: Contribution to journalArticle

pyrimidines
pyridines
molecular dynamics
quantum chemistry
Rayleigh scattering
Optical properties
Decomposition
optical properties
Molecules
decomposition

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Nagai, H., Nakano, M., Yoneda, K., Kishi, R., Takahashi, H., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Botek, E. & Champagne, B., 9 Apr 2010, In : Chemical Physics Letters. 489, 4-6, p. 212-218 7 p.

Research output: Contribution to journalArticle

Graphite
Ground state
Density functional theory
graphene
signatures

Singlet diradical character from experiment

Kamada, K., Ohta, K., Shimizu, A., Kubo, T., Kishi, R., Takahashi, H., Botek, E., Champagne, B. & Nakano, M., 18 Mar 2010, In : Journal of Physical Chemistry Letters. 1, 6, p. 937-940 4 p.

Research output: Contribution to journalArticle

Phosphorescence
Chemical reactivity
Chemical bonds
Reaction products
Electronic properties

Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral π-conjugated system

Nakano, M., Nitta, T., Yamaguchi, K., Champagne, B. & Botek, E., 6 May 2004, In : Journal of physical chemistry A. 108, 18, p. 4105-4111 7 p.

Research output: Contribution to journalArticle

Electron correlations
Spin polarization
Molecular orbitals
Organic compounds
Optical systems
1 Downloads (Pure)

Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes

Nakano, M., Yoneda, K., Nagai, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 392-398 7 p.

Research output: Contribution to journalArticle

graphene
optical properties
bows
polarization
density functional theory

Spin state dependence of second hyperpolarizabilities of diradical molecules

Kishi, R., Nakano, M., Nakagawa, N., Nitta, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Yamaguchi, K., 19 Dec 2005, In : Nonlinear Optics Quantum Optics. 34, 1-4 SPEC. ISS., p. 33-36 4 p.

Research output: Contribution to journalArticle

Molecules
dienes
imidazoles
atomic energy levels
Density functional theory

Study of the attachment of Na+ on glucose and on some of its methylated derivatives.

Antonopoulos, A., Bonnet, P., Botek, E., Debrun, J. L., Hakim, P., Herbreteau, B. & Morin-Allory, L., 2003, In : Rapid Comm. Mass Spectrom.. 17

Research output: Contribution to journalArticle

Substituent effects on the electronic structure and pKa benzoic acid

Guillaume, M., Botek, E., Champagne, B., Castet, F. & Ducasse, L., 15 Nov 2002, In : International Journal of Quantum Chemistry. 90, 4-5, p. 1396-1403 8 p.

Research output: Contribution to journalArticle

Benzoic Acid
benzoic acid
Carboxylic Acids
carboxylic acids
Electronic structure

Synthesis and characterization of teranthene: A singlet biradical polycyclic aromatic hydrocarbon having kekulé structures

Konishi, A., Hirao, Y., Nakano, M., Shimizu, A., Botek, E., Champagne, B., Shiomi, D., Sato, K., Takui, T., Matsumoto, K., Kurata, H. & Kubo, T., 18 Aug 2010, In : Journal of the American Chemical Society. 132, 32, p. 11021-11023 3 p.

Research output: Contribution to journalArticle

Polycyclic Aromatic Hydrocarbons
Polycyclic aromatic hydrocarbons
Ground state
Physical properties
Crystalline materials

The C3-Ma Bond contribution to the polarizability tensor and the 3J(C1Ma) NMR coupling constants in 1-X-3-M-bicyclo[1.1.1]pentanes.

Giribet, CG., Ruiz de Azua, MC., Gomez, SB., Botek, E., Contreras, RH., Adcock, W., Della, EW., Krstic, AR. & Lochert, IJ., 1998, In : J. Comp. Chem.. 19

Research output: Contribution to journalArticle

Theoretical and experimental investigation of electric field induced second harmonic generation in tetrathia[7]helicenes

Bossi, A., Licandro, E., Maiorana, S., Rigamonti, C., Righetto, S., Richard Stephenson, G., Spassova, M., Botek, E. & Champagne, B., 29 May 2008, In : Journal of Physical Chemistry C. 112, 21, p. 7900-7907 8 p.

Research output: Contribution to journalArticle

Thiophenes
Thiophene
Chromophores
Harmonic generation
Benzene

Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores

Botek, E., D'Antuono, P., Jacques, A., Carion, R., Champagne, B., Maton, L., Taziaux, D. & Habib-Jiwan, J. L., 14 Nov 2010, In : Physical Chemistry Chemical Physics. 12, 42, p. 14172-14187 16 p.

Research output: Contribution to journalArticle

Complexation
signatures
cations
Lactones
electronics

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 Jan 2012, In : AIP Conference Proceedings. 1504, p. 844-847 4 p.

Research output: Contribution to journalArticle

optical properties
evaluation
display devices
conjugation
imidazoles

Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses

Champagne, B., André, J-M., Botek, E., Licandro, E., Maiorana, S., Bossi, A., Clays, K. & Persoons, A., 20 Sep 2004, In : ChemPhysChem. 5, 9, p. 1438-1442 5 p.

Research output: Contribution to journalArticle

tetrathia(7)-helicene
helicenes

Theoretical evaluation of the Faraday effect in organic compounds.

Botek, E., Champagne, B., Gangopadhyay, P., Persoons, A. & Verbiest, T., 2007, In : CoLe. 3, 2-4, p. 193-200 8 p.

Research output: Contribution to journalArticle

Vinyl Chloride
Polypropylenes
Chemical shift
Chain length
oligomers
Hamiltonians
Quantum chemistry
Electron correlations
quantum chemistry
dynamic response

Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers

Botek, E., Castet, F. & Champagne, B., 24 Nov 2006, In : Chemistry: A European Journal. 12, 34, p. 8687-8695 9 p.

Research output: Contribution to journalArticle

Rayleigh scattering
Oligomers
Pyridine
Optical properties
Quantum chemistry

Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes

D'Antuono, P., Botek, E., Champagne, B., Spassova, M. & Denkova, P., 20 Oct 2006, In : The journal of chemical physics. 125, 14, 144309.

Research output: Contribution to journalArticle

Alkanes
Chemical shift
alkanes
chemical equilibrium
Nuclear magnetic resonance

Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra: V/visible and circular dichroism spectra

Spassova, M., Asselberghs, I., Verbiest, T., Clays, K., Botek, E. & Champagne, B., 4 May 2007, In : Chemical Physics Letters. 439, 1-3, p. 213-218 6 p.

Research output: Contribution to journalArticle

dichroism
visible spectrum
cotton
Dipole moment
energy absorption

Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal

Olejniczak, M., Pecul, M., Champagne, B. & Botek, E., 7 Jul 2008, In : The journal of chemical physics. 128, 24, 244713.

Research output: Contribution to journalArticle

ureas
Urea
magnetic permeability
Electron correlations
Crystals
Density functional theory
density functional theory
dienes
imidazoles
functionals

Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes

Botek, E., Champagne, B., Turki, M. & Andre, J-M., 22 Jan 2004, In : The journal of chemical physics. 120, 4, p. 2042-2048 7 p.

Research output: Contribution to journalArticle

Hamiltonians
Dipole moment
Optical properties
optical properties
helices

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 Dec 2008, In : Chemical Physics Letters. 467, 1-3, p. 120-125 6 p.

Research output: Contribution to journalArticle

Optical systems
Ground state
Density functional theory
Optical properties
optical properties

Theoretical study on open-shell nonlinear optical systems

Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamada, S. & Yamaguchi, K., 25 Aug 2005, In : Materials Research Society Symposium Proceedings. 846, p. 13-24 12 p., DD1.4.

Research output: Contribution to journalArticle

Molecular orbitals
Optical systems
Density functional theory
molecular orbitals
density functional theory

Theoretical study on second hyperpolarizabilities of diradical systems

Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Yamaguchi, K., 19 Dec 2005, In : Nonlinear Optics Quantum Optics. 34, 1-4 SPEC. ISS., p. 29-32 4 p.

Research output: Contribution to journalArticle

Molecules
dienes
Molecular orbitals
imidazoles
Density functional theory

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 Sep 2008, In : Journal of physical chemistry A. 112, 36, p. 8423-8429 7 p.

Research output: Contribution to journalArticle

Nickel
Electronegativity
nickel
Ligands
ligands

Theoretical study on the second hyperpolarizabilities of diphenalenyl radical systems

Nakano, M., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Yamaguchi, K., 2006, In : Lecture series on computer and comptational sciences. 6, p. 231-240 10 p.

Research output: Contribution to journalArticle