Edith Botek

  • 3375 Citations
  • 34 h-Index
1985 …2018
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Research Output 1996 2018

  • 3375 Citations
  • 34 h-Index
  • 106 Article
  • 6 Conference contribution
  • 1 Paper
Article

(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

Ab Initio Investigation of the Stereochemistry Effects on 1H and 13C NMR Chemical Shifts of Poly(vinyl chloride) Oligomers.

D'Antuono, P., Botek, E., Champagne, B., Wieme, J., Reyniers, MF., Marin, G., Adriaensens, P. & Gelan, J., 2005, In : Chemical Physics Letters. 411, 1-3, p. 207-213 7 p.

Research output: Contribution to journalArticle

A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes

d'Antuono, P., Botek, E., Champagne, B., Wieme, J., Reyniers, M. F., Marin, G. B., Adriaensens, P. J. & Gelan, J. M., 9 Mar 2007, In : Chemical Physics Letters. 436, 4-6, p. 388-393 6 p.

Research output: Contribution to journalArticle

Chemical shift
Alkenes
alkenes
chemical equilibrium
Polyvinyl Chloride

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

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

A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene

Botek, E., Champagne, B., Verbiest, T., Gangopadhyay, P. & Persoons, A., 11 Aug 2006, In : ChemPhysChem. 7, 8, p. 1654-1656 3 p.

Research output: Contribution to journalArticle

Faraday effect
Toluene
xylene
Benzene
toluene

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

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 proposal of spin-and charge-modulated open-shell nonlinear optical systems

Nakano, M., Champagne, B., Botek, E., Kishi, R., Nitta, T. & Yamaguchi, K., 22 Sep 2005, In : Synthetic Metals. 154, 1-3, p. 309-312 4 p.

Research output: Contribution to journalArticle

Optical systems
proposals
Defects
Molecules
defects

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

Attachment of alkali cations on glucose: experimental study by maldi-tof and theoretical ab initio calculations.

Botek, E., Debrun, J. L., Hakim, B. & Morin-Allory, L., 2001, In : Rapid Comm. Mass Spectrom.. 15

Research output: Contribution to journalArticle

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π -conjugated systems

Champagne, B., Botek, E., Nakano, M., Nitta, T. & Yamaguchi, K., 15 Mar 2005, In : The journal of chemical physics. 122, 11, p. 014315 1-12 12 p.

Research output: Contribution to journalArticle

Electron correlations
electrons
inclusions
Cations
valence

Circular dichroism of helical structures using semiempirical methods

Botek, E. & Champagne, B., 6 Dec 2007, In : The journal of chemical physics. 127, 20, 204101.

Research output: Contribution to journalArticle

dichroism
Invariance
Oligomers
Excited states
Band structure

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

Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers

D'Antuono, P., Botek, E., Champagne, B., Wieme, J., Reyniers, M. F., Marin, G. B., Adriaensens, P. J. & Gelan, J. M., 5 Aug 2005, In : Chemical Physics Letters. 411, 1-3, p. 207-213 7 p.

Research output: Contribution to journalArticle

Vinyl Chloride
Stereochemistry
Stereoisomerism
stereochemistry
Chemical shift

Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters

Botek, E. & Champagne, B., 7 Mar 2003, In : Chemical Physics Letters. 370, 1-2, p. 197-203 7 p.

Research output: Contribution to journalArticle

orbitals
Molecules
Decomposition
decomposition
molecules

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
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

Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters

Guillaume, M., Botek, E., Champagne, B., Castet, F. & Ducasse, L., 15 Nov 2002, In : International Journal of Quantum Chemistry. 90, 4-5, p. 1378-1387 10 p.

Research output: Contribution to journalArticle

Dipole moment
Excited states
Electron transitions
Charge transfer
dipole moments
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

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: Hyper-Rayleigh scattering of neutral and charged helicenes' (Chemical Physics Letters (2005) 412 (275) DOI: 10.1016/j.cplett.2005.06.121)

Botek, E., Spassova, M., Champagne, B., Asselberghs, I., Persoons, A. & Clays, K., 9 Jan 2006, In : Chemical Physics Letters. 417, 1-3

Research output: Contribution to journalArticle

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

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

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

Experimental and theoretical study of the ethoxy group conformational effect on 13C chemical shifts in ortho-substituted phenetols.

Kowalewski, DG., Kowalewski, VJ., Botek, E., Contreras, RH. & Facelli, JC., 1997, In : Magn. Reson. Chem.. 35

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

Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems

Kishi, R., Nakano, M., Ohta, S., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Sep 2007, In : Journal of Chemical Theory and Computation. 3, 5, p. 1699-1707 9 p.

Research output: Contribution to journalArticle

Wave functions
configuration interaction
Commonwealth of Independent States
Equations of motion
Density functional theory

First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems

Nakano, M., Ohta, S., Tokushima, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E. & Takahashi, H., 27 Jul 2007, In : Chemical Physics Letters. 443, 1-3, p. 95-101 7 p.

Research output: Contribution to journalArticle

Acetylene
pyrenes
conjugation
acetylene
Density functional theory

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

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

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

Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction

Nakano, M., Kishi, R., Nitta, T., Champagne, B., Botek, E. & Yamaguchi, K., 20 Apr 2005, In : International Journal of Quantum Chemistry. 102, 5 SPEC. ISS., p. 702-710 9 p.

Research output: Contribution to journalArticle

oligomers
Oligomers
Molecules
augmentation
Molecular orbitals

Hyper-Rayleigh scattering of neutral and charged helicenes

Botek, E., Spassova, M., Champagne, B., Asselberghs, I., Persoons, A. & Clays, K., 5 Sep 2005, In : Chemical Physics Letters. 412, 4-6, p. 274-279 6 p.

Research output: Contribution to journalArticle

Rayleigh scattering
Bearings (structural)
Hamiltonians
Thiophenes
Oxidation

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

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

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 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

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

Mixed electric-magnetic second-order nonlinear optical response of helicenes

Botek, E., André, J-M., Champagne, B., Verbiest, T. & Persoons, A., 15 Jun 2005, In : The journal of chemical physics. 122, 23, 234713.

Research output: Contribution to journalArticle

Substitution reactions
Tuning
Molecules
electric dipoles
helicenes

Mixed Electric-Magnetic Second Order Response of Helicenes

Botek, E., Andre, J-M., Champagne, B., Verbiest, T. & Persoons, A., 2004, In : Lecture series on computer and comptational sciences. 1, p. 769-770 2 p.

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

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

Nonlinear optical properties of spincoated films of chiral polythiophenes

Verbiest, T., Sioncke, S., Koeckelberghs, G., Samyn, C., Persoons, A., Botek, E., André, J-M. & Champagne, B., 7 Mar 2005, In : Chemical Physics Letters. 404, 1-3, p. 112-115 4 p.

Research output: Contribution to journalArticle

Harmonic generation
magnetic dipoles
electric dipoles
harmonic generations
Optical properties