Research Output 1966 2020

Filter
Chapter
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

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

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

1983

A non-empirical molecular orbital study of the siting and pairing of aluminium in mordenite

Derouane, E. & Fripiat, J., 1983, Sixth international zeolite conference, Reno, Nevada, 10-15 July 1983: conference proceedings. Olson, D. (ed.). p. 717-726 10 p.

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

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

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

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

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

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

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

PHIGS Based Molecular Graphics Applications

Chin, S., Vercauteren, D., Vanderveken, D., Scateni, R. & Clementi, E., 1989, Proceedings of the Fourth International Conference on Supercomputing. Kartashev, L. P. & Kartashev, S. I. (eds.). Vol. 2. p. 147-152 6 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

Visualization Techniques for Science and Engineering

Chin, S., Vercauteren, D., Luken, W., Re, M., Scateni, R., Tagliavini, R., Vanderveken, D. & Baudoux, G., 1989, Modern Techniques in Computational Chemistry : MOTECC 89. Clementi, E. (ed.). p. 499-546 48 p.

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

1990

A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves

Derouane, E., André, J-M., Leherte, L., Galet, P., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1990, Theoretical Aspects of Heterogeneous Catalysis. Moffat, J. B. (ed.). p. 1-51 51 p.

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

Comparative study of the intersolubility behavior of tripalmitin, tristearin, triolein and trielaidin: presentation of PPP-SSS, PPP-EEE, PPP-OOO, SSS-EEE and SSS-OOO binary phase diagrams

Gibon, V., Desmedt, A., Culot, C., Lognay, G., Séverin, M., Deroanne, C. & Durant, F., 1990, Edible fats and oils processing: basic principles and modern practices: world conference proceedings held in Maastricht, Oct. 1-7, 1989. David, R. (ed.). Champaign (Ill.): American oil chemists' society

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

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

PLH-90 from MOTECC-90

Fripiat, J., Vanderveken, D., Vercauteren, D. & André, J-M., 1990, Modern Techniques in Computational Chemistry : MOTECC-90 Input/Output Documentation. p. 619-636 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

X-ray powder diffraction and differential scanning calorimetry: useful tools to investigate the structural and thermal properties of triglycerides

Culot, C., Desmedt, A., Deroanne, C., Durant, F. & Gibon, V., 1990, Proceedings of the 3th international and workshop of cristallography on X-ray diffraction and its applications. p. R9-R21

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

1991

Kemit: an Interactive Molecular Modeling Program Based on the PHIGS+ Standard

Vanderveken, D., Baudoux, G., Durant, F. & Vercauteren, D., 1991, International Symposium on Advances in Biomolecular Simulations. Lavery, R., Rivail, J. L. & Smith, J. (eds.). Vol. 88. p. 2497-2503 7 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., 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

PLH-91 from MOTECC-91

Fripiat, J., Vercauteren, D., Vanderveken, D. & André, J-M., 1991, Modern Techniques in Computational Chemistry: MOTECC-91 Input/Output Documentation Part 3. Clementi, E. (ed.). p. 195-207 13 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

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

Modeling the Physicochemical Properties of Zeolites by Computer-Aided Molecular Graphics

Vercauteren, D. & Derouane, E., 1992, Abstracts of Papers of the American Chemical Society. Vol. 203. p. CATL-008

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

1993

Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

Champagne, B., Mosley, D., Fripiat, J. & André, J-M., 1993, Nonlinear optical properties of organic materials V. David, J. (ed.). Bellingham (Wash): Society of photo-optical instrumentation engineers, Vol. 1775. p. 236-247 12 p.

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

Interactive Molecular Graphics and Data Visualization for Computational Chemists

Vercauteren, D., Paddeu, G., Vanderveken, D., Baudoux, G., Dory, M. & Clementi, E., 1993, Methods and Techniques in Computational Chemistry: METECC-94. Clementi, E. (ed.). Vol. B. p. 481-539 59 p.

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

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

Molecular Graphics Applied to the Investigations of Sorbates in Zeolites

Vercauteren, D., Leherte, L., Vanderveken, D. & Derouane, E., 1993, Computer Aided Innovation of New Materials II. Doyama, M., Kihara, J., Tanaka, M. & Yamamoto, R. (eds.). p. 997-1002 6 p.

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

Molecular Modelling and Molecular Graphics of Sorbates in Molecular Sieves

Vercauteren, D., Leherte, L., Vanderveken, D., Horsley, J., Freeman, C. & Derouane, E., 1993, Elementary Reaction Steps in Heterogeneous Catalysis. Joyner, R. W. & van, R. A. (eds.). Vol. 398. p. 389-401 13 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

Structural and theoretical study of 5-(R)-(methoxymethyl)-3-aryl-oxazolidin-2-ones, reversible monoamine oxidase inhibitors

Wouters, J., Moureau, F., Dory, M., Evrard, G., Koenig, J. J., Ducrey, F., Jarreau, F. X. & Durant, F., 1993, Trends in QSAR and molecular modelling 92. Wermuth, C. G. (ed.). Leiden: ESCOM, p. 291-293 3 p.

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

1994

Coiled carbon nanotubes

Lucas, A., Lambin, P., Ivanov, V., B.Nagy, J., Bernaerts, D., Zhang, X. B., Zhang, X. F., Amelinckx, S., Van Tendeloo, G. & Van Landuyt, J., 1994, Progress in fullerene research (World Scientific, Singapore, 1994). Kuzmany, H., Fink, J., Mehring, M. & Roth, S. (eds.). p. 120-124 5 p.

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

Computerized Structural-Analysis of Zeolitic Networks - Conceptualization of a Zeolite Secne through Graphs Comparison

Latour, T., Leherte, L. & Vercauteren, D., 1994, Abstracts of Papers of the American Chemical Society. Vol. 208. p. COMP-101

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

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