Jean-marie André | Université de Namur (University of Namur) (original) (raw)

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Papers by Jean-marie André

Research paper thumbnail of Static vibrational polarizability of all-trans polyethylene and polysilane

Journal of the Chemical Society, Faraday Transactions, 1995

The evolution with chain length of the vibrational contribution to the static linear polarizabili... more The evolution with chain length of the vibrational contribution to the static linear polarizability of all-trans polyethylene and polysilane chains has been computed at the ab initio Hartree–Fock and MP2 levels within the double harmonic oscillator approximation. In polyethylene, ...

Research paper thumbnail of Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

SPIE Proceedings, 1993

Asymptotic longitudinal polarizabilities per unit cell of infinite periodic systems have been com... more Asymptotic longitudinal polarizabilities per unit cell of infinite periodic systems have been computed at the ab initio level by using uncoupled and coupled Hartree Fock procedures.

Research paper thumbnail of On the convergence of the exchange-like sums in the random phase approximation applied to stereoregular polymers

International Journal of Quantum Chemistry, 1995

Page 1. On the Convergence of the Exchange-like Sums in the Random Phase Approximation Applied to... more Page 1. On the Convergence of the Exchange-like Sums in the Random Phase Approximation Applied to Stereoregular Polymers BENO~T CHAMPAGNE,* JOSEPH G. FRIPIAT, DAVID H. MOSLEY, AND JEAN-MARIE ANDRE ...

Research paper thumbnail of RHF energy band shapes for metallic chains: Dependence on the summation of exchange contributions. An illustration on the linear chain of hydrogen atoms

The Journal of Chemical Physics, 1988

Minimal basis set (STO-3G) calculations on the metallic infinite chain of hydrogen atoms, (-H-)x,... more Minimal basis set (STO-3G) calculations on the metallic infinite chain of hydrogen atoms, (-H-)x, performed within the same computational framework as currently used for more realistic model systems, are reported to illustrate the dependence of the RHF energy bands on the summation of exchange contributions. The numerical results show the gradual decay of the density of states at the Fermi

Research paper thumbnail of L'Étude Théorique Des Systèmes Périodiques III. L'orthonormalisation des orbitales atomiques

Bulletin des Sociétés Chimiques Belges

ABSTRACT

Research paper thumbnail of Application of the floating spherical gaussian orbital (F.S.G.O.) model to the determination of photoelectron spectra of alkanes

Bulletin des Sociétés Chimiques Belges

ABSTRACT

Research paper thumbnail of Barrier to Internal Rotatlon in Allene

Chemical Physics Letters

ABSTRACT

Research paper thumbnail of L'impact de la chimie et de la physique théorique sur le développement industriel

Research paper thumbnail of Une vue des relations entre le calcul scientifique et dl'industrie de l'information : vers une chimie physique informatique

Research paper thumbnail of Special Issue - Proceedings of the 1992 Namur SCF Conference .1

International Journal of Quantum Chemistry

Research paper thumbnail of Chaos and chemistry: Simple models to understand chaos in chemistry

Research paper thumbnail of Quantum Chemistry Aided Design of Organic Polymers

World Scientific Lecture and Course Notes in Chemistry, 1991

Research paper thumbnail of The Nobel Prize in Chemistry 2013

Chemistry International, 2014

On Wednesday, 9 October 2013, which was the scheduled date of the official announcement of the No... more On Wednesday, 9 October 2013, which was the scheduled date of the official announcement of the Nobel Prize in Chemistry, the permanent secretary of the Royal Swedish Academy of Sciences, Professor Staffan Normark announced that the 2013 Nobel Prize in Chemistry was to be awarded jointly to Martin Karplus (Harvard and Strasbourg), Michael Levitt (Stanford), and Arieh Warshel (University of Southern California at Los Angeles) for the development of multiscale models for complex chemical systems.

Research paper thumbnail of Structure Electronique de l'oxepine, de l'azepine, de l'oxyde et de l'aziridine de benzene

Bulletin des Sociétés Chimiques Belges, 1975

ABSTRACT

Research paper thumbnail of Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Journal of Molecular Structure: THEOCHEM, 1998

Using plane wave basis functions within the local density approximation, the Car-Parrinello molec... more Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

Research paper thumbnail of Towards the Calculations of Polarizabilities of Stereoregular Polymers ♠♠dedicated to Professor Yngve ÖHRN at the occasion of his 65th birthday

Advances in Quantum Chemistry, 1999

Research paper thumbnail of Influence De L'exposant De Slater Sur La Stabilité De Structures Simples De L'oxyde De Magnesium

Bulletin des Sociétés Chimiques Belges, 1977

ABSTRACT

Research paper thumbnail of Recent Advances in the Quantum Theory of Polymers

Lecture Notes in Physics, 1980

... Publication: Recent Advances in the Quantum Theory of Polymers: Proceedings, Namur 1979. Edit... more ... Publication: Recent Advances in the Quantum Theory of Polymers: Proceedings, Namur 1979. Editor: Jean Marie André, Jean-Luc Bredas, Joseph Delhalle, Janos Ladik, Georges Leroy, Carl Moser, Lecture Notes in Physics, vol. 113. Publication Date: 00/1980. Origin: LNP. ...

Research paper thumbnail of Trends in Calculations of Polarizabilities and Hyperpolarizabilities of Long Molecules

Nonlinear Optical Properties of Organic Molecules and Crystals, 1987

Research paper thumbnail of Calculations of molecular polarizabilities using the Valence Effective Hamiltonian (VEH) method

Theoretica Chimica Acta, 1987

In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method... more In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method to calculations of theoretical molecular linear polarizabilities by the Sum-Over-States (SOS) methodology. Test calculations are presented on the polyene series. They indicate ...

Research paper thumbnail of Static vibrational polarizability of all-trans polyethylene and polysilane

Journal of the Chemical Society, Faraday Transactions, 1995

The evolution with chain length of the vibrational contribution to the static linear polarizabili... more The evolution with chain length of the vibrational contribution to the static linear polarizability of all-trans polyethylene and polysilane chains has been computed at the ab initio Hartree–Fock and MP2 levels within the double harmonic oscillator approximation. In polyethylene, ...

Research paper thumbnail of Ab initio Hartree Fock longitudinal polarizabilities per subunit of stereoregular polymers

SPIE Proceedings, 1993

Asymptotic longitudinal polarizabilities per unit cell of infinite periodic systems have been com... more Asymptotic longitudinal polarizabilities per unit cell of infinite periodic systems have been computed at the ab initio level by using uncoupled and coupled Hartree Fock procedures.

Research paper thumbnail of On the convergence of the exchange-like sums in the random phase approximation applied to stereoregular polymers

International Journal of Quantum Chemistry, 1995

Page 1. On the Convergence of the Exchange-like Sums in the Random Phase Approximation Applied to... more Page 1. On the Convergence of the Exchange-like Sums in the Random Phase Approximation Applied to Stereoregular Polymers BENO~T CHAMPAGNE,* JOSEPH G. FRIPIAT, DAVID H. MOSLEY, AND JEAN-MARIE ANDRE ...

Research paper thumbnail of RHF energy band shapes for metallic chains: Dependence on the summation of exchange contributions. An illustration on the linear chain of hydrogen atoms

The Journal of Chemical Physics, 1988

Minimal basis set (STO-3G) calculations on the metallic infinite chain of hydrogen atoms, (-H-)x,... more Minimal basis set (STO-3G) calculations on the metallic infinite chain of hydrogen atoms, (-H-)x, performed within the same computational framework as currently used for more realistic model systems, are reported to illustrate the dependence of the RHF energy bands on the summation of exchange contributions. The numerical results show the gradual decay of the density of states at the Fermi

Research paper thumbnail of L'Étude Théorique Des Systèmes Périodiques III. L'orthonormalisation des orbitales atomiques

Bulletin des Sociétés Chimiques Belges

ABSTRACT

Research paper thumbnail of Application of the floating spherical gaussian orbital (F.S.G.O.) model to the determination of photoelectron spectra of alkanes

Bulletin des Sociétés Chimiques Belges

ABSTRACT

Research paper thumbnail of Barrier to Internal Rotatlon in Allene

Chemical Physics Letters

ABSTRACT

Research paper thumbnail of L'impact de la chimie et de la physique théorique sur le développement industriel

Research paper thumbnail of Une vue des relations entre le calcul scientifique et dl'industrie de l'information : vers une chimie physique informatique

Research paper thumbnail of Special Issue - Proceedings of the 1992 Namur SCF Conference .1

International Journal of Quantum Chemistry

Research paper thumbnail of Chaos and chemistry: Simple models to understand chaos in chemistry

Research paper thumbnail of Quantum Chemistry Aided Design of Organic Polymers

World Scientific Lecture and Course Notes in Chemistry, 1991

Research paper thumbnail of The Nobel Prize in Chemistry 2013

Chemistry International, 2014

On Wednesday, 9 October 2013, which was the scheduled date of the official announcement of the No... more On Wednesday, 9 October 2013, which was the scheduled date of the official announcement of the Nobel Prize in Chemistry, the permanent secretary of the Royal Swedish Academy of Sciences, Professor Staffan Normark announced that the 2013 Nobel Prize in Chemistry was to be awarded jointly to Martin Karplus (Harvard and Strasbourg), Michael Levitt (Stanford), and Arieh Warshel (University of Southern California at Los Angeles) for the development of multiscale models for complex chemical systems.

Research paper thumbnail of Structure Electronique de l'oxepine, de l'azepine, de l'oxyde et de l'aziridine de benzene

Bulletin des Sociétés Chimiques Belges, 1975

ABSTRACT

Research paper thumbnail of Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Journal of Molecular Structure: THEOCHEM, 1998

Using plane wave basis functions within the local density approximation, the Car-Parrinello molec... more Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

Research paper thumbnail of Towards the Calculations of Polarizabilities of Stereoregular Polymers ♠♠dedicated to Professor Yngve ÖHRN at the occasion of his 65th birthday

Advances in Quantum Chemistry, 1999

Research paper thumbnail of Influence De L'exposant De Slater Sur La Stabilité De Structures Simples De L'oxyde De Magnesium

Bulletin des Sociétés Chimiques Belges, 1977

ABSTRACT

Research paper thumbnail of Recent Advances in the Quantum Theory of Polymers

Lecture Notes in Physics, 1980

... Publication: Recent Advances in the Quantum Theory of Polymers: Proceedings, Namur 1979. Edit... more ... Publication: Recent Advances in the Quantum Theory of Polymers: Proceedings, Namur 1979. Editor: Jean Marie André, Jean-Luc Bredas, Joseph Delhalle, Janos Ladik, Georges Leroy, Carl Moser, Lecture Notes in Physics, vol. 113. Publication Date: 00/1980. Origin: LNP. ...

Research paper thumbnail of Trends in Calculations of Polarizabilities and Hyperpolarizabilities of Long Molecules

Nonlinear Optical Properties of Organic Molecules and Crystals, 1987

Research paper thumbnail of Calculations of molecular polarizabilities using the Valence Effective Hamiltonian (VEH) method

Theoretica Chimica Acta, 1987

In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method... more In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method to calculations of theoretical molecular linear polarizabilities by the Sum-Over-States (SOS) methodology. Test calculations are presented on the polyene series. They indicate ...