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1970 …2016
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Research Output 1970 2016

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2008

Paramétrisation d'équations d'état par la mécanique quantique

Wathelet, V., Michaux, C., Fontaine, M. C., André, J-M., Jacquemin, D. & Perpète, E., 2008, Techniques de l'ingénieur: AF 6052. Paris: Techniques de l'ingénieur

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

2007

Quantum chemistry and non-equilibrium thermodynamics: does chaos play a role in quantum chemical calculations ?

André, J-M., Roeland, M-C., Fripiat, J. & Lambert, C., 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. 147-150 4 p.

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

2005

Computational quantum chemistry on polymer chains: aspects of the last half century

André, J-M., 2005, Theory and applications of computational chemistry: the first forty years. Clifford, E., Gernot, D., Kwang, F., Kim, S. & Gustavo, E. (eds.). Amsterdam: Elsevier, p. 1011-1045 35 p.

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

2004

Chaos and chemistry: simple models to understand chaos in chemistry

André, J-M., 2004, Computational materials science. Leszczynski, J. (ed.). Amsterdam: Elsevier, Vol. 15. p. 1-29 29 p.

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

In silico chemistry: past, present and future

André, J-M., 2004, Fundamental world of quantum chemistry. Eds, E. J. & Brändas, E. S. (eds.). Dordrecht: Kluwer, Vol. 3. p. 3-21 19 p.

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

2000

Ab initio summation over states/SCI for static and dynamic hyperpolarizabilities of small molecules

Champagne, B., Spassova, M., Monev, V., Mosley, D., André, J-M. & Kanev, I., 2000, Quantum systems in chemistry and physics. A: Basic problems and model systems. Alfonso, H. L. (ed.). London: Kluwer academic, p. 101-125 25 p.

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

1999

Avant-propos

Mies, F. & André, J-M., 1999, Toute la sagesse du monde: Hommage à Maurice Gilbert, s.j.. MIES, F. (ed.). Namur, Bruxelles: Editions Lessius - Presses universitaires de Namur , p. 7-19 13 p.

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

Nonlinear optical hyperpolarizabilities and electronic properties of oligomers and polymers: the polyene story, from dyes to conducting and NLO systems

André, J-M. & Champagne, B., 1999, Conjugated oligomers, polymers, and dendrimers: from polyacetylene to DNA: proceedings of the fourth Francqui colloquium, 21-23 October 1998, Brussels. Jean-Luc, B. (ed.). Bruxelles: De Boeck Université, p. 349-394 46 p.

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

1995

Computer-Aided Molecular Graphics for the Interpretation of Electronic Structure Calculations on Polymers

Paddeu, G., Mosley, D., André, J-M., Fripiat, J. & Vercauteren, D., 1995, Scientific Visualization 95. Scateni, R. (ed.). p. 79-91 13 p.

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

Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains

Champagne, B., Jacquemin, D. & André, J-M., 1995, Nonlinear optical properties of organic materials VIII: 11-13 July 1995, San Diego, California. Gustaaf, R. (ed.). Washington: International society for optical engineering, Vol. 2527. p. 71-81 11 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

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

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

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

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

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

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

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

1989

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

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

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