• 4468 Citations
  • 36 h-Index
1968 …2016
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Research Output 1968 2016

1987

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Oct 1987.

Research output: Contribution to conferencePoster

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Sep 1987.

Research output: Contribution to conferencePoster

Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O7 precursors to high-Tc superconducting materials

Derouane, E., Gabelica, Z., Brédas, J-L., André, J-M., Lambin, P., Lucas, A. & Vigneron, J-P., 1987, In : Solid State Communications. 64, p. 1061-1068 8 p.

Research output: Contribution to journalArticle

Theoretical Investigations on Segmented Plyacetylene

Bredas, J-L., TOUSSAINT, N. V., HENNICO, N. V., Delhalle, J., André, J-M., EPSTEIN, N. V. & MacDIARMID, N. V., 1987, Electronic properties of conjugated polymers and related compounds. Kuzmany, H., Mehring, M. & Roth, S. (eds.). Vol. 76. p. 48-53 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Trends in calculations of polarizabilities and hyperpolarizabilities of long molecules

André, J-M., BARBIER, N. V., BODART, N. V. & Delhalle, J., 1987, Nonlinear optical properties of organic molecules and crystals. Chemla, D. S. & Zyss, J. (eds.). p. 137-158 22 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and triallene : an ab initio study

Delhalle, J., BODART, N. V., DORY, N. V., André, J-M. & ZYSS, N. V., 1986, In : Int. J. Quantum Chem.. S19, p. 313-321 9 p.

Research output: Contribution to journalArticle

1985

Ab initio study of the influence of molecular structure on the static polarizability of conjugated chains

BODART, N. V., Delhalle, J. & André, J-M., 1985, Electronic properties of conjugated polymers and related compounds. Kuzmany, H. (ed.). Vol. 63. p. 191-193 3 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

A nonempirical molecular orbital study of the siting and pairing of aluminium in ferrierite

Fripiat, J., Galet, P., Delhalle, J., André, J-M., B.Nagy, J. & Derouane, E., 1985, In : Journal of physical chemistry A. 89, p. 1932-1937 6 p.

Research output: Contribution to journalArticle

Polythieno 3,2-b pyrrole : preparation, structure and properties

LAZZARONI, R., DUJARDIN, N. V., Riga, J., Verbist, J., Bredas, J-L., Delhalle, J. & André, J-M., 1985, Electronic properties of conjugated polymers and related compounds. Kuzmany, H. (ed.). Vol. 63. p. 191-193 3 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Structural dependence of the longitudinal electric polarizability of finite polyene chains : an ab initio study

BODART, N. V., Delhalle, J., André, J-M. & ZYSS, N. V., 1985, Polydiacetylenes : synthesis, structure and electronic properties. Bloor, D. & Chance, R. R. (eds.). p. 125-133 9 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1984

Ab initio Calculations of the Electronic Structure of Helical Polymers

André, J. M., Vercauteren, D. P., Bodart, V. & Fripiat, J. G., 1984, In : J. Comput. Chem.. 5, 6, p. 535-547 13 p.

Research output: Contribution to journalArticle

Ab Initio Calculations
Electronic Structure
Electronic structure
Polymers
Polypropylene

Electronic Properties of Polypyrrole: an ab initio Hartree-Fock Study

André, J-M., Vercauteren, D., Street, G. & Bredas, J-L., 1984, In : J. Chem. Phys.. 80, p. 5643-5648 6 p.

Research output: Contribution to journalArticle

Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones

NOELS, N. V., HERMAN, N. V., TEYSSIE, N. V., André, J-M., Delhalle, J. & Fripiat, J., 1984, In : J. Mol. Struct.. 109, p. 293-303 11 p.

Research output: Contribution to journalArticle

Electronic structure of hydrogen-bonded imidazole chains : influence of the proton position

Bredas, J-L., POSKIN, N. V., Delhalle, J., André, J-M. & CHOJNACKI, N. V., 1984, In : J. Phys. Chem.. 88, p. 5882-5887 6 p.

Research output: Contribution to journalArticle

Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: an ab initio study of the geometry and electronic-structure modifications upon doping

Bredas, J-L., Themans, B. E., Fripiat, J., André, J-M. & Chance, R., 1984, In : Physical Review B. 29, 12, p. 6761-6773 13 p.

Research output: Contribution to journalArticle

Quantum chemistry of polymers: solid state aspects

Ladik, J. (ed.), André, J-M. (ed.) & Seel, M. (ed.), 1984, Dordrecht: Reidel. 422 p. (NATO ASI series. Series C: Mathematical and physical sciences; vol. 123)

Research output: Book/Report/JournalBook

Theoretical interpretation of valence XPS spectra of stereoregular organic polymers

Delhalle, J. & André, J-M., 1984, Quantum Chemistry of polymers : solid state aspects. Ladik, J. & André, J. M. (eds.). Vol. C113. p. 23-31 9 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Toward specific ab initio programs for polymer calculations

André, J-M., BODART, N. V., Bredas, J-L., Delhalle, J. & Fripiat, J., 1984, Quantum Chemistry of Polymers : solid state aspects. Ladik, J. & André, J. M. (eds.). Vol. C123. p. 1-21 21 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1983

Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

Bredas, J-L., Dufey, M., Fripiat, J. & André, J-M., 1983, In : Molecular physics. 49, 6, p. 1451-1460 10 p.

Research output: Contribution to journalArticle

Documentation for an ab initio Polymer Program (PLH)

André, J-M., Vercauteren, D., Bodart, V., Bredas, J-L., Delhalle, J. & Fripiat, J., 1983, IBM Research Report POK-28. p. 1-72 72 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Electron correlation in linear hydrogen chains

Fripiat, J., Delhalle, J. & André, J-M., 1983, In : Int. J. Quantum Chem.. 23, p. 1179-1189 11 p.

Research output: Contribution to journalArticle

Non-empirical quantum mechanical calculations on pentasil-type zeolites

Fripiat, J., André, F. & André, J-M., 1983, In : Zeolites. 3, p. 306-310 5 p.

Research output: Contribution to journalArticle

1982

Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

Bredas, J-L., André, J-M. & Delhalle, J., 1982, In : J. Molec. Struc. (Theochem). 87, p. 237-245 9 p.

Research output: Contribution to journalArticle

1981

Band structure calculations and their relations to photoelectron spectroscopy

André, J-M., Delhalle, J. & Pireaux, J-J., 1981, In : ACS Symp. Series. 162, p. 151-168 18 p.

Research output: Contribution to journalArticle

Potential use of the unit cell arbitrary concept to evaluate long-range interactions in quantum mechanical studies of model polymers

Delhalle, J., André, J-M., PIELA, N. V. & STOLARCZYK, N. V., 1981, In : Int. J. Quantum Chem. S15, p. 217-217 1 p.

Research output: Contribution to journalArticle

Some aspects of bonding and binding in polymers chains

André, J-M., Bredas, J-L. & Delhalle, J., 1981, In : Int. J. Quantum Chem.. 19, p. 1105-1111 7 p.

Research output: Contribution to journalArticle

Symmetry Dilemmas in Oxocarbons

Vercauteren, D. P., Fripiat, J. G. & André, J. M., 1981, In : Internat. J. Quantum Chem., Quantum Chem. Symp.. 20, 15 S, p. 219-224 6 p.

Research output: Contribution to journalArticle

self consistent fields
occurrences
symmetry
1980

AMO in linear chains of hydrogen atoms revisited

André, J-M., Bredas, J-L., Delhalle, J., KALENOV, N. V., PIELA, N. V. & CALAIS, N. V., 1980, In : Int. J. Quantum Chem.. S14, p. 419-429 11 p.

Research output: Contribution to journalArticle

Band structure calculations and their relations to photoelectron spectroscopy

André, J-M. & Delhalle, J., 1980, In : ACS Polym. Preprints. p. 127-129 3 p.

Research output: Contribution to journalArticle

Long-range interactions in periodic helices. A method for accurate calculations at the Hartree-Fock level

PIELA, N. V., André, J-M., Bredas, J-L. & Delhalle, J., 1980, In : Int. J. Quantum Chem.. S14, p. 405-418 14 p.

Research output: Contribution to journalArticle

Multipole expansion in tight binding Hartree-Fock calculations forinfinite model polymers

Delhalle, J., PIELA, N. V., Bredas, J-L. & André, J-M., 1980, In : Phys. Rev. B.. 22, p. 6254-6267 14 p.

Research output: Contribution to journalArticle

Some aspects of the correlation problem using FSGO orbitals

André, J-M., Delhalle, J. & LAMOTTE, N. V., 1980, In : Bull. Soc. Chim. Belges. 89, p. 691-699 9 p.

Research output: Contribution to journalArticle

1979

A non-empirical model potential technique for calculations of band structures of polymers

André, J-M., BURKE, N. V., Delhalle, J., NICOLAS, N. V. & DURAND, N. V., 1979, In : Int. J. Quantum Chem.. S13, p. 283-291 9 p.

Research output: Contribution to journalArticle

B.I.P. an interactive graphic system for indexing energy bands of model polymers

Delhalle, J., THELEN, N. V. & André, J-M., 1979, In : Computers and Chemistry. 3, p. 1-3 3 p.

Research output: Contribution to journalArticle

Conformational origin of peak structure arising in the XPS spectrum of an isotactic polypropylene

Delhalle, J., MONTIGNY, N. V., DEMANET, N. V. & André, J-M., 1979, In : Theoret. Chim. Acta.. 50, p. 343-349 7 p.

Research output: Contribution to journalArticle

X-ray photoelectron spectroscopy of an ethylene-tetrafluoroethylene copolymer

Pireaux, J-J., Riga, J., Caudano, R., Verbist, J., GOBILLON, N. V., Delhalle, J., DELHALLE, N. V. & André, J-M., 1979, In : J. Polym. Sci. Polym. Chem. Ed.. 17, p. 1175-1186 12 p.

Research output: Contribution to journalArticle

LCAO methods for band structure calculations of polymers

André, J-M. & Delhalle, J., 1978, Quantum theory of polymers. André, J. M., Delhalle, J. & Ladik, J. (eds.). Vol. C39. p. 1-22 22 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1977

Note on the calculation of long-range coulombic contributions to the direct space LCAO-CO matrix elements of the model polymers

Delhalle, J., André, J-M., DEMANET, N. V. & Bredas, J-L., 1977, In : Chem. Phys. Letters. 54, p. 186-190 5 p.

Research output: Contribution to journalArticle

Polymer primary structures studied by ESCA and EHCO methods

Pireaux, J-J., Riga, J., Caudano, R., Verbist, J., Delhalle, J., DELHALLE, N. V., André, J-M. & GOBILLON, N. V., 1977, In : Physica Scripta. 16, p. 329-338 10 p.

Research output: Contribution to journalArticle