• 4466 Citations
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1968 …2016
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Research Output 1968 2016

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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

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

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

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

The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

André, J-M., B.Nagy, J., Derouane, E., Fripiat, J. & Vercauteren, D., 1977, In : J. Magnet. Resonance. 26, p. 317-332 16 p.

Research output: Contribution to journalArticle

The linear combination of localized orbitals method (LCLO) for polymers. I. Polyethylene

Delhalle, J., André, J-M., DELHALLE, N. V., PIVON-MALHERBE, N. V., CLARISSE, N. V., LEROY, N. V. & PEETERS, N. V., 1977, In : Theoret. Chim. Acta.. 43, p. 215-225 11 p.

Research output: Contribution to journalArticle

1976

A floating spherical gaussian orbital model for polymers. I. General formalism and computational procedures

André, J-M., Delhalle, J., DEMANET, N. V. & LAMBERT-GERARD, N. V., 1976, In : Int. J. Quantum Chem.. S10, p. 99-105 7 p.

Research output: Contribution to journalArticle

1975

Conformational effects on the valence electronic structure of polyethylene

DELHALLE, N. V., Delhalle, J., DEMANET, N. V. & André, J-M., 1975, In : Bull. Soc. Chim. Belges. 84, p. 1071-1080 10 p.

Research output: Contribution to journalArticle

Electron spin density distribution in the CO+, CO2- and O2- radicals as a function of geometry

Vercauteren, D. P., André, J. M. & Derouane, E. G., 15 Nov 1975, In : Chem. Phys. Lett.. 36, 3, p. 322-327 6 p.

Research output: Contribution to journalArticle

Bond length
Carbon Monoxide
electron spin
density distribution
electric contacts

Influence of cross-section on the density of states distribution of polyethylene

Delhalle, J., DELHALLE, N. V. & André, J-M., 1975, In : Chem. Phys. Letters. 34, p. 430-433 4 p.

Research output: Contribution to journalArticle

Theoretical evaluation of hydroxyl stretching frequences for hydrogen chemisorbed on MgO

Derouane, E., Fripiat, J. & André, J-M., 1975, In : Chemical Physics Letters. 35, 4, p. 525-528 4 p.

Research output: Contribution to journalArticle

1974

Electronic structure of fluoropolymers : theory and ESCA measurements

Pireaux, J-J., Riga, J., Caudano, R., Verbist, J., André, J-M., Delhalle, J. & DELHALLE, N. V., 1974, In : J. Electron Spectrosc.. 5, p. 531-550 20 p.

Research output: Contribution to journalArticle

Electronic Structure of polyethylene : theory and ESCA measurements

Delhalle, J., André, J-M., DELHALLE, N. V., Pireaux, J-J., Caudano, R. & Verbist, J., 1974, In : J. Chem. Phys.. 60, p. 595-600 6 p.

Research output: Contribution to journalArticle

Structure électronique des bandes de valence du polyéthylène et de dérivés fluorés

Delhalle, J., DELHALLE, N. V. & André, J-M., 1974, In : Bull. Soc. Chim. Belges. 83, p. 100-107 8 p.

Research output: Contribution to journalArticle

Extension of LCAO Density Matrix Method for Solids and Polymers

André, J-M., Delhalle, J. & LEROY, N. V., 1973, In : Bull. Soc. Chim. Belges. 82, p. 1-7 7 p.

Research output: Contribution to journalArticle

1972

Etude critique de la méthode du champ auto-cohérent LCAO

André, J-M., ANDRE, M-C., Delhalle, J. & LEROY, G., 1972, In : Annales Soc. Scient. Bruxelles. 86, p. 130-192 63 p.

Research output: Contribution to journalArticle