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Edith Botek

  • 3377 Citations
  • 34 h-Index
1985 …2018
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Research Output 1996 2018

  • 3377 Citations
  • 34 h-Index
  • 106 Article
  • 6 Conference contribution
  • 1 Paper
1996

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 journal › Article

1997

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 journal › Article

1998

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 journal › Article

2000

Implementation of IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants. Its application to molecules containing tin nuclei.

Botek, E., Aucar, G. A., Cory, M. & Zerner, M. C., 2000, In : J. Organomet. Chem.. 598

Research output: Contribution to journal › Article

2001

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 journal › Article

2002

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 journal › Article

Dipole moment
Excited states
Electron transitions
Charge transfer
dipole moments

Quantum-chemistry simulations of second-harmonic and sum-frequency generation of organic layers

Botek, E. & Champagne, B., 1 May 2002, In : Applied physics. B: Lasers and optics. 74, 7-8, p. 627-634 8 p.

Research output: Contribution to journal › Article

Quantum chemistry
quantum chemistry
Vibrational spectra
Chromophores
Harmonic generation

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 journal › Article

Benzoic Acid
benzoic acid
Carboxylic Acids
carboxylic acids
Electronic structure
2003

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 journal › Article

orbitals
Molecules
Decomposition
decomposition
molecules

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 journal › Article

2004

Evaluation of Second-Order Susceptibilities of 2-methyl-4-nitroaniline (MNA) and 3-methyl-4-nitropyridine-1-oxyde (POM) Crystals

Castet, F., Guillaume, M., Botek, E. & Champagne, B., 2004, In : Lecture series on computer and comptational sciences. 1, p. 783-786 4 p.

Research output: Contribution to journal › Article

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 journal › Article

Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties

Botek, E. & Champagne, B., 21 Mar 2004, In : Chemical Physics Letters. 387, 1-3, p. 130-135 6 p.

Research output: Contribution to journal › Article

Optical properties
Decomposition
optical properties
Molecules
decomposition

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 journal › Article

Electron correlations
Spin polarization
Molecular orbitals
Organic compounds
Optical systems

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 journal › Article

tetrathia(7)-helicene
helicenes

Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal

Guillaume, M., Botek, E., Champagne, B., Castet, F. & Ducasse, L., 15 Oct 2004, In : The journal of chemical physics. 121, 15, p. 7390-7400 11 p.

Research output: Contribution to journal › Article

Hamiltonians
Quantum chemistry
Electron correlations
quantum chemistry
dynamic response

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 journal › Article

Hamiltonians
Dipole moment
Optical properties
optical properties
helices

Theoretical study on the second hyperpolarizabilities of open-shell p-conjugated systems with and without charged defect.

Nakano, M., Champagne, B., Botek, E., Kishi, R., Nitta, T. & Yamaguchi, K., 2004, (Unpublished) In : Proceedings of CIMTEC: Computational Modelling and Simulation of materials III, part A, . 863

Research output: Contribution to journal › Article

2005

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 journal › Article

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 journal › Article

Optical systems
proposals
Defects
Molecules
defects

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 journal › Article

Electron correlations
electrons
inclusions
Cations
valence

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 journal › Article

Vinyl Chloride
Stereochemistry
Stereoisomerism
stereochemistry
Chemical shift

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 journal › Article

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 journal › Article

Rayleigh scattering
Bearings (structural)
Hamiltonians
Thiophenes
Oxidation

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 journal › Article

Substitution reactions
Tuning
Molecules
electric dipoles
helicenes

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 journal › Article

Harmonic generation
magnetic dipoles
electric dipoles
harmonic generations
Optical properties

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 journal › Article

Polyacetylenes
polyacetylene
Bearings (structural)
projection
Solitons

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 journal › Article

Carbon
carbon
Bond length
Molecular orbitals
Ground state

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 journal › Article

Molecules
dienes
imidazoles
atomic energy levels
Density functional theory

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 journal › Article

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 journal › Article

Molecules
dienes
Molecular orbitals
imidazoles
Density functional theory
2006

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 journal › Article

Faraday effect
Toluene
xylene
Benzene
toluene

Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities: application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals

Gu, F. L., Guillaume, M., Botek, E., Champagne, B., Castet, F., Ducasse, L. & Aoki, Y., 2006, In : Journal of computational methods in sciences and engineering. 6, p. 171-188 18 p.

Research output: Contribution to journal › Article

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 journal › Article

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 journal › Article

Excited states
augmentation
Electron transitions
conjugation
Optical systems

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 journal › Article

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 journal › Article

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 journal › Article

Thiophenes
thiophenes
rings
Benzene
Sulfur

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 journal › Article

Acetylene
conjugation
acetylene
Molecules
Density functional theory

Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers

D'Antuono, P., Botek, E. & Champagne, B., 1 Dec 2006, In : International Journal of Quantum Chemistry. 106, 15, p. 3113-3121 9 p.

Research output: Contribution to journal › Article

Vinyl Chloride
Polypropylenes
Chemical shift
Chain length
oligomers

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 journal › Article

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 journal › Article

Alkanes
Chemical shift
alkanes
chemical equilibrium
Nuclear magnetic resonance

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 journal › Article

2007

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 journal › Article

Chemical shift
Alkenes
alkenes
chemical equilibrium
Polyvinyl Chloride

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 journal › Article

dichroism
Invariance
Oligomers
Excited states
Band structure

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 journal › Article

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 journal › Article

Acetylene
pyrenes
conjugation
acetylene
Density functional theory

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 journal › Article

nonlinear optics
optical materials
optical properties
interactions
augmentation

Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Dec 2007, AIP Conference Proceedings. 2 ed. Vol. 963. p. 102-105 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

molecular orbitals
dipoles
density functional theory
augmentation
molecules

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 journal › Article

Charge transfer
Substitution reactions
substitutes
rings
Charge distribution