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Research Output 1970 2019

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2007
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Fourier representation methods for Møller-Plesset perturbation theory in one-dimensionally periodic systems

Fripiat, J., Delhalle, J. & Harris, F., 2007, Computation in modern science and engineering: proceedings of the international conference on computational methods in science and engineering. edited, T. E. & Simos, G. (eds.). Melville: American institute of physics, Vol. V.2, partA. p. 179-182 4 p.

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

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2003

Elaboration de monocouche et bicouches à base de trimethoxy-mercaptosilane sur le zinc

Sinapi, F., Mekhalif, Z. & Delhalle, J., 2003, Proceeding avec comité de lecture, International Surface Treatments Conference for Automotive Industry. p. 157-164 8 p.

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

Etude par microsonde de Kelvin de l'effet d'inhibition par les traitements à base de chromatation

Mekhalif, Z., Forget, L. & Delhalle, J., 2003, Proceeding avec comité de lecture, International Surface Treatments Conference for Automotive Industry. p. 259-267 9 p.

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

1998

Chemical modifications induced in polyacrylonitrile films by proton beams

Pirlot, C., Bertholet, J-C., Delhalle, J., Riga, J., Demortier, G., Deniau, G. & Lécayon, G., 1998, Protective coatings and thin films: synthesis, characterization and applications. Pauleau, Y. & Peter, B. (eds.). Amsterdam: Kluwer Academic Publishers, Vol. 21. p. 255-263 9 p.

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

Influence of the potential application mode on the electrochemical polymerization of n-vinyl-2-pyrrolidone

Doneux, C., Riga, J., Delhalle, J., Charlier, J., Bureau, C., Tanguy, J. & Lécayon, G., 1998, Polymer-solid interfaces: from model to real systems: proceedings of the 2nd international conference, Namur, 12-16 August 1996. Pireaux, J. J., Delhalle, J. & Rudolf, P. (eds.). Namur: Presses universitaires de Namur, p. 91-104 14 p.

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

Signature of the surface molecular structure of alkanethiols chains in their valence and vibrational spectra

Duwez, A-S., Yu, L. M. L., Ghijsen, J., Riga, J., Pireaux, J-J. & Delhalle, J., 1998, Polymer-solid interfaces: from model to real systems: proceedings of the 2nd international conference, Namur, 12-16 August 1996. Pireaux, J. J., Delhalle, J. & Rudolf, P. (eds.). Namur: Presses universitaires de Namur, p. 105-118 14 p.

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

1997

Adhesion properties and surface analyses of monolayers of n-dodecanethiol self-assembled on galvanic gold.

Noel, S., Houzé, F., Boyer, L., Delhalle, J. & Mekhalif, Z., 1997, Proceeding of the fifth International Conference on Adhesion and Surface Analysis, 31 March-2 April, Loughborough, (UK).

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

1996

Grafting and growth of poly(N-vinyl-2-pyrrolidone) films on platinum and gold electrodes

Doneux, C., Riga, J., Verbist, J., Delhalle, J., CHARLIER, N. V., LEONARD-STIBBE, N. V., DENIAU, N. V. & LECAYON, N. V., 1996, Organic coatings, 53rd International meeting of physical chemistry. Lacaze, P. C. (ed.). p. 59-66 8 p.

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

Quantum chemistry computations in momentum space

DEFRANCESCHI, N. V., Delhalle, J., DE WINDT, N. V., FISCHER, N. V. & Fripiat, J., 1996, "Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering. Ellinger, Y. & Defranceschi, M. (eds.). p. 139-158 20 p.

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

1994

Modern quantum mechanical techniques and computations on the electronic structure of polymers

André, J-M., Champagne, B., Delhalle, J., Fripiat, J. & Mosley, D., 1994, High-Performance Computing and Networking. Gentzsch, W. & Harms, U. (eds.). p. 183-188 6 p.

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

1993

LCAO Band Structure Calculations for Polymers

André, J-M., Mosley, D., Champagne, B., Delhalle, J., Fripiat, J., Bredas, J-L., Vanderveken, D. & Vercauteren, D., 1993, Methods and Techniques in Computational Chemistry: METECC-94. Clementi, E. (ed.). Vol. B. p. 423-480 58 p.

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

Paramètres acido-basiques de Lewis dans l'interaction molécule organique/surface métallique sous l'angle de la fonctionnelle de la densité

BUREAU, C., DEFRANCESCHI, N. V., Delhalle, J., LECAYON, N. V. & BOIZIAU, N. V., 1993, Actes JADH 93, 7èmes Journées Francophones d'Etude sur l'Adhérence et l'Adhésion : Le Vide, Les couches Minces -Supplément. Vol. 268. p. 15-18 4 p.

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

1992

Comparison of the XPS valence spectra of low and high molecular weight poly(oxyethylene) films : experimental and theoretical studies

Boulanger, P., Riga, J., Verbist, J. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 315-323 9 p.

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

Grafting and growing of poly(N-vinyl-2-pyrrolidone) films on a Pt anode : experimental and theoretical study

LEONARD-STIBBE, N. V., YOUNANG, N. V., DURAND, N. V., LECAYON, N. V. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 93-104 12 p.

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

Theoretical and experimental study of the molecular structure absorbing at 2190 cm-1 in electroinitiated polyacrylonitrile films

MATHIEUX, N. V., DEFRANCESCHI, N. V., DENIAU, N. V., LECAYON, N. V. & Delhalle, J., 1992, Polymer-Solid Interfaces. Pireaux, J. J., Bertr, P. & Brédas, J. L. (eds.). p. 379-390 12 p.

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

1991

LCAO Ab Initio Band Structure Calculations for Polymers

André, J-M., Bredas, J-L., Delhalle, J., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1991, Modern Techniques in Computational Chemistry: MOTECC-91. Clementi, E. (ed.). p. 793-831 39 p.

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

Theoretical study of the conjugation ability in a series of hydrogen bond forming molecules

Delhalle, J., DORY, N. V., Fripiat, J. & André, J-M., 1991, Organic Materials for Non-Linear Optics II. Hann, R. A. & Bloor, D. (eds.). p. 25-33 9 p.

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

1990

Electronic stucture and static electric dipole polarizability of acetylenic analogs of carbocyanines

BODART, N. V., Delhalle, J. & André, J-M., 1990, Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics. Brédas, J. L. & Chance, R. R. (eds.). Vol. 182. p. 509-516 8 p.

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

LCAO Ab Initio Band Structure Calculations for Polymers

André, J-M., Bredas, J-L., Delhalle, J., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1990, Modern Techniques in Computational Chemistry: MOTECC 90. Clementi, E. (ed.). Kingston (N.Y.): IBM, Vol. 242. p. 745-783 39 p.

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

Momentum space quantum chemistry calculations. Problems and Promises

DEFRANCESCHI, N. V. & Delhalle, J., 1990, Proceedings of the 13th IMACS'91 World Congress on Computational and Applied Mathematics. Vichnevetsky, R. & Miller, J. J. H. (eds.). p. 865-866 2 p.

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

Numerical Hartree-Fock calculations in momentum space for molecules and polymers

BERTHIER, N. V., DEFRANCESCHI, N. V. & Delhalle, J., 1990, Self-Consistent Field : Theory and Applications. Carbo, R. & Klobukowski, M. (eds.). p. 387-404 18 p.

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

SCF fields in long chain molecules and polymers

André, J-M. & Delhalle, J., 1990, Self-Consistent Field : Theory and Applications. Carbo, R. & Klobukowski, M. (eds.). p. 824-842 19 p.

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

Working group report on theoretical developments

Delhalle, J., MESSIER, N. V., ORTI, N. V., SAUTET, N. V., SILBEY, N. V., SOOS, N. V. & TOUSSAINT, N. V., 1990, Conjugated Polymeric Materials : Opportunities in Electronics, Optoelectronics and Molecular Electronics. Brédas, J. L. & Chance, R. R. (eds.). Vol. 182. p. 509-516 8 p.

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

1989

A momentum space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation

Fripiat, J., Delhalle, J. & Defranceschi, M., 1989, Numerical determination of the electronic structure of atms, diatomic and polyatomic molecules. Defranceschi, M. & Delhalle, J. (eds.). Dordrecht: Kluwer, Vol. 271. p. 263-268 6 p.

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

Electronic space approach to improve ab initio Hartree-Fock results based on the LCAO-GTF approximation

BERTHIER, N. V., DEFRANCESCHI, N. V. & Delhalle, J., 1989, Numerical determination of the electronic structure of atoms, diatomics, and polyatomic molecules. Defranceschi, M. & Delhalle, J. (eds.). Vol. 271. p. 209-238 30 p.

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

Electronic structure and nonlinear optical properties of polythiophene, polythieno [3,4-c] thiophene, polyisothianapthene oligomers and their vinylene derivatives

DORY, N. V., THEMANS, N. V., Bredas, J-L., Delhalle, J. & André, J-M., 1989, Electronic Properties of conjugated polymers III. Basic models and applications. Kuzmany, H., Mehring, M. & Roth, S. (eds.). Vol. 91. p. 209-213 5 p.

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

Theoretical design of organic molecules and polymers for optoelectronics

Delhalle, J., Dory, M., Fripiat, J. & André, J-M., 1989, Nonlinear optical effects in organic polymers. Messier, J. (ed.). Dordrecht: Kluwer, Vol. 162. p. 13-28 16 p.

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

1988

Ab initio calculations of the polarizability and hyperpolarizabilities of infinite periodic polymers by the sum-over-states approach

BARBIER, N. V., Delhalle, J. & André, J-M., 1988, Nonlinear optical properties of polymers. Heeger, A. J., Orenstein, J. & Ulrich, J. A. (eds.). Vol. 109. p. 143-148 6 p.

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

A theoretical approach to highly conducting and nonlinear optically active polymers

André, J-M., Bredas, J-L. & Delhalle, J., 1988, Proceedings of the Fourth International Symposium on Biological and Artificial Intelligence Systems. Clementi, E. & Chin, S. (eds.). p. 199-215 17 p.

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

Theoretical design of polymeric materials for nonlinear optics

DORY, N. V., BODART, N. V., Delhalle, J., André, J-M. & Bredas, J-L., 1988, Nonlinear optical properties of polymers. Heeger, A. J., Orenstein, J. & Ulrich, J. A. (eds.). Vol. 109. p. 239-250 12 p.

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

1987

Hartree-Fock pathology and large molecules

CALAIS, N. V. & Delhalle, J., 1987, Understanding molecular properties. Avery, J., Dahl, J. P. & Hansen, A. E. (eds.). p. 511-519 9 p.

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

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

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

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

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

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

1980

Relations between ESCA and valence energy band structures of stereoregular polymers

Delhalle, J., 1980, Recent advances in the quantum theory of polymers. André, J. A., Brédas, J. L., Delhalle, J., Ladik, J., Leroy, G. & Moser, C. (eds.). Vol. 113. p. 255-263 9 p.

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

1978

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

1975

Numerical problems in calculating electronic structure of one-dimensional chains

Delhalle, J., 1975, Electronic structure of polymers and molecular crystals. André, J. M. & Ladik, J. (eds.). Vol. B9. p. 53-78 26 p.

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