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
2018

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
2015

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

2013

In situ nitroxide-mediated polymerization of styrene promoted by the N-tert-butyl-α-isopropylnitrone/bpo pair: ESR investigations

Detrembleur, C., Clément, J-L., Sciannaméa, V., Jérôme, C., Catala, J-M., Gigmes, D., Autissier, L., Botek, E., Zarycz, N. & Champagne, B., 15 Apr 2013, In : Journal of Polymer Science, Part A: Polymer Chemistry. 51, 8, p. 1786-1795 10 p.

Research output: Contribution to journalArticle

Styrene
Paramagnetic resonance
Polymerization
Benzoyl Peroxide
Benzoyl peroxide
2012

Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3- hexylthiophen-2-yl)-thiazolo[5,4-d]thiazole derivatives for printable electronics

Van Mierloo, S., Liégeois, V., Kudrjasova, J., Botek, E., Lutsen, L., Champagne, B., Vanderzande, D., Adriaensens, P. & Maes, W., 1 May 2012, In : Magnetic Resonance in Chemistry. 50, 5, p. 379-387 9 p.

Research output: Contribution to journalArticle

Thiazoles
Chemical shift
Electronic equipment
Nuclear magnetic resonance
Derivatives
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 Jan 2012, In : AIP Conference Proceedings. 1504, p. 899-902 4 p.

Research output: Contribution to journalArticle

solutes
continuums
boron compounds
solvation
boron
2 Downloads (Pure)

Electron spin resonance spectra of nitroxyl radicals

Botek, E., Zarycz, N., Champagne, B., Sciannaméa, V. & Detrembleur, C., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 841-843 3 p.

Research output: Contribution to journalArticle

electron paramagnetic resonance
polymerization
density functional theory

Functionalized dithienylthiazolo[5, 4-d]thiazoles for solution-processable organic field-effect transistors

Van Mierloo, S., Vasseur, K., Van Den Brande, N., Boyukbayram, A. E., Ruttens, B., Rodriguez, S. D., Botek, E., Liégeois, V., D'Haen, J., Adriaensens, P. J., Heremans, P., Champagne, B., Van Assche, G., Lutsen, L., Vanderzande, D. J. & Maes, W., 1 Oct 2012, In : ChemPlusChem. 77, 10, p. 923-930 8 p.

Research output: Contribution to journalArticle

Thiazoles
Organic field effect transistors
Field effect transistors
Electrooptical materials
Ultraviolet spectroscopy

Linear and nonlinear second order susceptibilities of molecular crystals

Botek, E., Champagne, B., Olejniczak, M. & Pecul, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 631-634 4 p.

Research output: Contribution to journalArticle

magnetic permeability
ureas
crystals
nonlinear optics
dipole moments

Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems

Kishi, R., Bonness, S., Yoneda, K., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Tsuneda, T. & Nakano, M., 1 Jan 2012, In : AIP Conference Proceedings. 1504, p. 651-654 4 p.

Research output: Contribution to journalArticle

density functional theory
electrons
perturbation theory

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
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
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
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

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

Research output: Contribution to journalArticle

Graphite
Molecular orbitals
occupation
Density functional theory
Contamination

Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis

Rodríguez, S. D., Bernik, D. L., Méreau, R., Castet, F., Champagne, B. & Botek, E., 1 Dec 2011, In : Journal of Physical Chemistry C. 115, 47, p. 23315-23322 8 p.

Research output: Contribution to journalArticle

Amylose
Dichroism
Complexation
dichroism
inclusions

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 journalArticle

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 Dec 2011, In : Theoretical Chemistry Accounts. 130, 4-6, p. 725-726 2 p.

Research output: Contribution to journalArticle

Fingerprints for structural defects in poly(thienylene vinylene) (PTV): A joint theoretical-experimental nmr study on model molecules

Diliën, H., Marin, L., Botek, E., Champagne, B., Lemaur, V., Beljonne, D., Lazzaroni, R., Cleij, T. J., Maes, W., Lutsen, L., Vanderzande, D. & Adriaensens, P. J., 27 Oct 2011, In : Journal of physical chemistry B. 115, 42, p. 12040-12050 11 p.

Research output: Contribution to journalArticle

Defects
Molecules
Conjugated polymers
Chemical shift
Thiophene

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 journalArticle

Open Access
Nanostructured materials
Self assembly
Hydrogen
Nanostructures
Nanoparticles

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
2010

A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives

d'Antuono, P., Botek, E., Champagne, B., Maton, L., Taziaux, D. & Habib-Jiwan, J. L., 1 Mar 2010, In : Theoretical Chemistry Accounts. 125, 3-6, p. 461-470 10 p.

Research output: Contribution to journalArticle

Coumarins
Chemical shift
chemical equilibrium
Nuclear magnetic resonance
nuclear magnetic resonance

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 Dec 2010, In : Chemical Physics Letters. 501, 1-3, p. 140-145 6 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
functionals
Molecules
molecules

A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b3,4-b′]dithiophenes

Van Mierloo, S., Adriaensens, P. J., Maes, W., Lutsen, L., Cleij, T. J., Botek, E., Champagne, B. & Vanderzande, D. J., 5 Nov 2010, In : Journal of Organic Chemistry. 75, 21, p. 7202-7209 8 p.

Research output: Contribution to journalArticle

Ketones
Derivatives
Cyclization
Bromides
Dehydration

Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Nakano, M., Champagne, B., Botek, E., Ohta, K., Kamada, K. & Kubo, T., 21 Oct 2010, In : The journal of chemical physics. 133, 15, 154302.

Research output: Contribution to journalArticle

Electric field effects
Electric fields
Molecules
electric fields
Joining

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

Kishi, R., Bonness, S., Yoneda, K., Takahashi, H., Nakano, M., Botek, E., Champagne, B., Kubo, T., Kamada, K., Ohta, K. & Tsuneda, T., 19 Mar 2010, In : The journal of chemical physics. 132, 9, 094107.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Molecular orbitals
Optical properties
dienes

Nonlinear optical properties of mStrawberry and mCherry for second harmonic imaging

De Meulenaere, E., de Wergifosse, M., Botek, E., Spaepen, S., Champagne, B., Vanderleyden, J. & Clays, K., 2010, In : Journal of Nonlinear Optical Physics and Materials. 19, 1, p. 1-13 13 p.

Research output: Contribution to journalArticle

Optical properties
proteins
Proteins
harmonics
Imaging techniques

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

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

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
Density functional theory
density functional theory
dienes
imidazoles
functionals
2009

Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands

Méreau, R., Castet, F., Botek, E. & Champagne, B., 18 Jun 2009, In : Journal of physical chemistry A. 113, 24, p. 6552-6554 3 p.

Research output: Contribution to journalArticle

pyrimidines
strands
Polymers
disorders
Hydrazones

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 Aug 2009, In : Chemical Physics Letters. 477, 4-6, p. 309-314 6 p.

Research output: Contribution to journalArticle

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 Sep 2009, In : Chemical Physics Letters. 479, 1-3

Research output: Contribution to journalArticle

Nonlinear and Chiro-Optical Properties of Aromatic Foldamers

Botek, E., Champagne, B., Méreau, R. & Castet, F., 2009, In : Journal of computational methods in sciences and engineering. 2, p. 351-353 3 p.

Research output: Contribution to journalArticle

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

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

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 Aug 2009, In : Chemical Physics Letters. 477, 4-6, p. 355-359 5 p.

Research output: Contribution to journalArticle

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 Jan 2009, In : AIP Conference Proceedings. 1108, p. 43-53 11 p.

Research output: Contribution to journalArticle

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

Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character

Yoneda, K., Nakano, M., Kishi, R., Takahashi, H., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 8 Oct 2009, In : Chemical Physics Letters. 480, 4-6, p. 278-283 6 p.

Research output: Contribution to journalArticle

Graphite
bows
Density functional theory
graphene
Optical properties
2008

A joined theoretical-experimental investigation on the1H and13C NMR signatures of defects in poly(vinyl chloride)

D'Antuono, P., Botek, E., Champagne, B., Wieme, J., Reyniers, M. F., Marin, G. B., Adriaensens, P. J. & Gelan, J. M., 27 Nov 2008, In : Journal of physical chemistry B. 112, 47, p. 14804-14818 15 p.

Research output: Contribution to journalArticle

Vinyl Chloride
Chemical shift
chemical equilibrium
chlorides
signatures

Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest.

Botek, E., GIRIBET, C., RUIZ DE AZUA, M., BERNIK, D. & NEGRI, M., 2008, In : J. Phys. Chem. A.. 112, p. 6992-6998 7 p.

Research output: Contribution to journalArticle

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 Mar 2008, In : Chemical Physics Letters. 454, 1-3, p. 97-104 8 p.

Research output: Contribution to journalArticle

Dimers
dimers
monomers
Monomers
rings
Density functional theory
Paramagnetic resonance
electron paramagnetic resonance
nitroso compounds
polymerization

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

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 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