J. André

发表

The calculation of NMR spin-spin coupling constants using standard LCAO-SCF-MO methods

J. G. Fripiat, J. Nagy, E. Derouane, 1977 .

Density functional theory investigation of the alkylating strength of organoaluminum co‐catalysts for Ziegler–Natta polymerization

B. Champagne, J. André, Valérie Cavillot, 2006 .

Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen‐bonded paris

J. G. Fripiat, J. Delhalle, J. André, 1987 .

ELECTRONIC AND VIBRATIONAL POLARIZABILITIES OF BUCKMINSTERFULLERENE

P. Lambin, P. Senet, A. Lucas, 2010 .

Electronic properties of flavins: Implications on the reactivity and absorption properties of flavoproteins

J. Wouters, B. Champagne, F. Durant, 1997 .

Theoretical studies of the electronic structure, conformations, spectra and hyperpolarisabilities of squarates and related molecules

J. O. Morley, J. Delhalle, J. André, 1994 .

Infinite Polymethineimine Chains.

B. Champagne, D. Jacquemin, J. André, 2017 .

Long-range effects in optimizing the geometry of stereoregular polymers.

D. Jacquemin, J. André, 1999 .

Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism

B. Champagne, D. Jacquemin, J. André, 1999 .

Ab initio band structure of polymethineimine isomers

B. Champagne, D. Jacquemin, J. André, 1998 .

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

B. Champagne, J. André, Y. Öhrn, 1996 .

Density functional study of the static longitudinal polarizability of model polymeric chains

D. H. Mosley, B. Champagne, J. André, 1995 .

Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains

J. G. Fripiat, D. H. Mosley, B. Champagne, 1994 .

Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chains

D. H. Mosley, B. Champagne, J. André, 1993 .

Efficient computation of electron-repulsion integrals in ab initio studies of polymeric systems

J. G. Fripiat, D. H. Mosley, B. Champagne, 1993 .

Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives

J. Brédas, J. André, B. Thémans, 1983 .

Theoretical study of the second-order nonlinear optical properties of [N]helicenes and [N]phenylenes.

B. Champagne, E. Botek, J. André, 2004, The Journal of chemical physics.

Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and iriallene: An ab initio study

J. Zyss, J. Delhalle, J. André, 2009 .

Structural Dependence of the Longitudinal Electric Polarizability of Finite Polyene Chains : An Ab Initio Study

J. Zyss, J. Delhalle, J. André, 1985 .

Ab Initio Study of the Influence of Molecular Structure on the Static Polarizability of Conjugated Chains

J. Delhalle, J. André, V. Bodart, 1985 .

Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane

B. Champagne, J. André, 1992 .

Nonlinear optical properties of spincoated films of chiral polythiophenes

T. Verbiest, S. Sioncke, G. Koeckelberghs, 2005 .

Perturbation of OH groups in decationated Y-zeolites by physically adsorbed gases

J. White, J. André, J. Fripiat, 1967 .

3- and 5-isoxazolol zwitterions: an ab initio molecular orbital study relating to GABA agonism and antagonism.

D. P. Vercauteren, F. Durant, J. André, 1987, Journal of theoretical biology.

Absorption spectra of azobenzenes simulated with time-dependent density functional theory

I. Ciofini, C. Adamo, D. P. Vercauteren, 2011 .

Conformational analyses of the polymorphism of triglycerides

D. H. Mosley, D. P. Vercauteren, F. Durant, 1994 .

Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size-dependent HOMO–LUMO energy gap

B. Champagne, E. Perpète, J. André, 2001 .

ASSESSMENT OF THE ACCURACY OF TD-DFT ABSORPTION SPECTRA: SUBSTITUTED BENZENES

D. P. Vercauteren, D. Jacquemin, E. Perpète, 2008 .

Hemi-indigo photochroms: A theoretical investigation

Adèle D. Laurent, D. Jacquemin, E. Perpète, 2007 .

Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: an assessment of electron correlation contributions.

D. Jacquemin, E. Perpète, J. André, 2004, The Journal of chemical physics.

Long polyene and polydiacetylene oligomers: Pariser–Parr–Pople investigation of the geometric and electronic structures in the first 1Bu excited state

J. Brédas, J. André, M. Dőry, 1985 .

Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: Anab initiostudy of the geometry and electronic-structure modifications upon doping

J. G. Fripiat, J. Brédas, R. Chance, 1984 .

The crystal structure of dibenzofuran

O. Dideberg, L. Dupont, J. André, 1972 .

Thermodynamic Properties of Adsorbed Water Molecules and Electrical Conduction in Montmorillonites and Silicas

J. André, G. Poncelet, J. Fripiat, 1965 .

Nonresonant frequency dispersion of the electronic second hyperpolarizability of all‐trans polysilane chains: An ab initio TDHF oligomeric approach

B. Champagne, E. Perpète, J. André, 1998 .

Electronic structure of conducting polymers from heteroaromatic bicyclic compounds

J. Brédas, R. Lazzaroni, J. Delhalle, 1987 .

Theoretical Prediction of Potentially New Highly Conducting Polymer Complexes: Veh Study of Nitrogen and Oxygen Containing Conjugated Polymers

J. Brédas, J. André, B. Thémans, 1985 .

Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities. A Pariser-Parr-Pople assessment for model polyacetylene chains

B. Champagne, D. Jacquemin, J. André, 1995 .

Electronic Structure of Polymers and Molecular Crystals

J. Ladik, J. André, 1975 .

Electronic structure of polyethylene: Theory and ESCA measurements

J. Delhalle, J. Verbist, R. Caudano, 1974 .

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

J. André, C. Lamotte, M. E. Lambert‐Gérard, 2010 .

Theoretical Interpretation of Valence XPS Spectra of Stereo-Regular Organic Polymers

J. Delhalle, J. André, 1984 .

Ab initio calculations of the electronic structure of helical polymers

J. G. Fripiat, D. P. Vercauteren, J. André, 1984 .

Electron density and related properties in stereoregular polymers and biopolymers

J. G. Fripiat, D. P. Vercauteren, J. André, 1984 .

Computation of LCAO Wave Functions for Ground States of Polymers and Solids

J. G. Fripiat, J. Delhalle, J. André, 1971 .

Health Expenditure in the European Economy

J. André, 2014 .

An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives.

Julien Preat, D. Jacquemin, E. Perpète, 2006, The journal of physical chemistry. A.

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

J. Brédas, D. Beljonne, B. Champagne, 2001 .

Static vibrational polarizability of all-trans polyethylene and polysilane

B. Champagne, B. Kirtman, E. Perpète, 1995 .

Finite hydrocarbon chains incorporating cumulenic structures: prediction by ab initio calculations of their equilibrium geometry and electric polarizability

J. G. Fripiat, J. Delhalle, J. André, 1987 .

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

J. Delhalle, J. André, S. Delhalle, 1975 .

The hazards of life and the chance to be at the border of different worlds. A subjective view of fifty years in quantum chemistry

J. André, 2014 .

Geometric and electronic structures of isothianaphthene and thieno[3,4-C]thiophene: A theoretical investigation

A. Heeger, F. Wudl, J. Brédas, 1985 .

The role of mobile organic radicals and ions (solitons, polarons and bipolarons) in the transport properties of doped conjugated polymers

R. Silbey, J. Brédas, R. Chance, 1984 .

Bipolarons in polypyrrole chains

J. Brédas, J. André, B. Thémans, 1983 .

Electronic structure of highly conducting poly-(p-phenylene) chains: An ab initio Hartree-Fock study

J. Brédas, J. André, B. Thémans, 1982 .

Theoretical studies of localization phenomena in excited states of polyene chains

L. Piela, J. Brédas, J. André, 2010 .

Electronic structure of segmented polyacetylene: Influence of a random distribution of sp3 defects and soliton wavefunction characteristics

J. Brédas, J. Delhalle, J. Toussaint, 1989 .

Theoretical design of small bandgap polypyrrole derivatives

J. Brédas, J. Toussaint, J. André, 1989 .

Some Aspects of Computational Polymer Quantum Chemistry

J. André, 1989 .

A Theoretical Approach to Highly Conducting and Non-linear Optically Active Polymers

J. Brédas, J. Delhalle, J. André, 1988 .

Exchange, correlation, and band gaps in conjugated linear chains

L. Piela, J. Brédas, J. André, 1983 .

Some aspects of bonding and binding in polymeric chains

J. Brédas, J. Delhalle, J. André, 1981 .

Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

J. Brédas, J. Delhalle, J. André, 1981 .

Electronic structure of the alkyl, benzyl and methoxy derivatives of polythiophene

J. Brédas, J. André, B. Thémans, 1987 .

Electronic Structure and Static Electric Dipole Polarizability of Acetylenic Analogs of Carbocyanines

J. Delhalle, J. André, V. Bodart, 1990 .

Electronic structure and nonlinear optical properties of aromatic polymers and their derivatives

J. Brédas, J. Delhalle, J. André, 1989 .

THEORETICAL STUDIES OF THE PHYSICS OF CHARGED DEFECT FORMATION IN DOPED ORGANIC POLYMERS : TOWARDS A COHERENT THEORETICAL PICTURE

R. Silbey, J. Brédas, R. Chance, 1983 .

Towards the Calculations of Polarizabilities of Infinite Polymeric Chains

B. Champagne, J. André, 1991 .

Ab initio calculations of all-trans octatetraene and eight isoelectronic conjugated chains: Semiempirical heats of formation and stabilization energies

J. Delhalle, J. André, E. Younang, 1992 .

On the origin of an external surface barrier to sorption in microporous solids: Reply to F. Vigné-Maeder

A. Lucas, E. Derouane, L. Leherte, 1989 .

About the relations between polarizability and Hartree—Fock instabilities. Part 1. The hydrogen molecule

B. Champagne, J. André, Véronique Deguelle, 1995 .

Symmetry dilemmas in oxocarbons

J. G. Fripiat, D. P. Vercauteren, J. André, 2009 .

FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields

D. H. Mosley, L. Piela, J. André, 1996 .

Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study.

B. Champagne, D. Jacquemin, J. André, 2004, The Journal of chemical physics.

Growth of (Al,Ga)As/GaAs heterostructures for HEMT devices

J. André, 1984 .

Many-body Green's function study of the valence band formation of polyoxymethylene

D. H. Mosley, M. Deleuze, J. Delhalle, 1995 .

Application of the Green's function theory to the calculation of ionization potentials of model oligomeric systems

M. Deleuze, J. Delhalle, J. André, 1992 .

Quantum chemical evaluation of the knee angle in the (5,5) - (9,0) coiled carbon tubule

J. Nagy, P. Lambin, A. Lucas, 1996 .

Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example

B. Champagne, D. Jacquemin, J. André, 1999 .

Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine

B. Champagne, D. Jacquemin, J. André, 1998 .

Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups

B. Champagne, D. Jacquemin, J. André, 1996 .

Delocalization of the acid function in molecular sieves

J. G. Fripiat, E. Derouane, J. André, 1990 .

Electronic structure of naphtho[1,8-cd:4,5-c'd']bis[1,2,6]thia- and -selenadiazines. Ab initio calculations and photoelectron spectra

J. G. Fripiat, R. Haddon, J. Delhalle, 1982 .

ELECTRONIC STRUCTURE OF NAPHTHO(1,8-CD:4,5-C′D′)BIS(1,2,6)THIA- AND -SELENADIAZINES. AB INITIO CALCULATIONS AND PHOTOELECTRON SPECTRA

J. G. Fripiat, R. Haddon, J. Delhalle, 1982 .

Attempts to calculate the electron affinity of acrylonitrile

D. H. Mosley, B. T. Pickup, J. Delhalle, 1992 .

Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

L. Piela, J. Brédas, J. Delhalle, 1980 .

Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains

B. Champagne, E. Perpète, J. André, 1998 .

Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers.

D. Jacquemin, E. Perpète, H. Chermette, 2005, The journal of physical chemistry. A.

Orbital symmetry and orbital interactions in polymeric band structures: Examples of polyethylene and polysilane

J. André, 1990 .

Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

B. Champagne, E. Perpète, J. André, 1996 .

Modern Quantum Mechanical Techniques and Computations on the Electronic Structure of Polymers (Invited Paper)

Benoît Champagne, Jean-Marie André, Joseph Delhalle, 1994, HPCN.

Quantum chemistry and molecular engineering of oligomeric and polymeric materials for optoelectronics

J. Delhalle, J. André, 1991 .

Ab initio calculations of the static electric polarizability of infinite polymer chains

J. Delhalle, C. Barbier, J. André, 1989 .

All-electrons band structure of polyethylene in the nearest cell approximation

J. André, G. Leroy, 1970 .

Potential use of the unit cell arbitrary concept to evaluate long‐range interactions in quantum mechanical studies of model polymers

L. Piela, J. Delhalle, J. André, 2009 .

Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique

J. G. Fripiat, J. Brédas, J. Delhalle, 2009 .

On the stability of polar surface planes of macroscopic ionic crystals

J. G. Fripiat, A. Lucas, J. André, 1977 .

Quantum Mechanical Methods for Regular Polymers

J. André, 1980 .

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.

I. Ciofini, C. Adamo, D. Jacquemin, 2006, The journal of physical chemistry. A.

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene.

D. Jacquemin, E. Perpète, J. André, 2004, The Journal of chemical physics.

Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size

B. Champagne, B. Kirtman, D. Jacquemin, 1997 .

Prediction of longitudinal electric polarizabilities of conjugated chain molecules by scaling of ab initio calculations

J. Zyss, J. Delhalle, J. André, 1985 .

Theoretical-study of the Electronic-structure of Ketene, Ketenimine, Keteniminium Ion and Related Cumulenes - Evaluation of a 1,2-dipolar Model

J. G. Fripiat, J. Delhalle, E. Sonveaux, 2010 .

Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains

B. Champagne, E. Perpète, J. André, 1997 .

The electronic structure of β-propiolactone (2-oxetanone) and of some 3- and 4-substituted 2-oxetanones

J. G. Fripiat, J. Delhalle, J. André, 1984 .

Non-empirical quantum mechanical calculations on pentasil-type zeolites

J. G. Fripiat, J. André, Francoise Berger-André, 1983 .

Conformational origin of peak structure arising in the XPS Spectrum of an isotactic polypropylene

J. Delhalle, J. André, C. Demanet, 1979 .

Role of collective modes in vibrational polarizabilities and hyperpolarizabilities of polyacetylene and other quasilinear polymers

B. Champagne, B. Kirtman, J. André, 1996 .

Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study.

J. Brédas, M. Malagoli, V. Coropceanu, 2002, Journal of the American Chemical Society.

Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications 3-Methyl 4-nitropyridine 1-oxide (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP)

B. Champagne, D. Jacquemin, E. Perpète, 1998 .

Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones

Denis Jacquemin, Eric A. Perpète, Julien Preat, 2005 .

Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations

Daniel P. Vercauteren, Laurence Leherte, Jean-Marie André, 1991, Comput. Chem..

Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations

E. Derouane, D. P. Vercauteren, L. Leherte, 1991 .

Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide

J. G. Fripiat, J. Brédas, J. André, 1983 .

Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

Massimo Malagoli, Jean-Luc Brédas, Veaceslav Coropceanu, 2001 .

Structure and molecular modeling of GABAA receptor antagonists.

D. Rognan, C. Wermuth, R. Hoffmann, 1992, Journal of medicinal chemistry.

Theoretical Design of Polymeric Materials for Nonlinear Optics

J. Brédas, J. Delhalle, J. André, 1987 .

Theoretical Study of Small Ring Compounds. I. Cyclopropene and Cyclobutene

J. André, G. Leroy, M. André, 2010 .

Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses.

K. Clays, B. Champagne, E. Botek, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. G. Fripiat, E. Derouane, D. P. Vercauteren, 1990 .

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

E. Derouane, D. P. Vercauteren, J. André, 1975 .

Quantum mechanical approach to the chemisorption of molecular hydrogen on defect magnesium oxide surfaces

J. G. Fripiat, E. Derouane, D. P. Vercauteren, 1977 .

Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between adjacent rings

Jean-Luc Brédas, J. Brédas, G. Street, 1985 .

Polymer Primary Structures Studied by ESCA and EHCO Methods

J. Delhalle, J. Riga, J. Verbist, 1977 .

Study of the electronic structure of molecules. X

Enrico Clementi, E. Clementi, J. André, 1969 .

Theoretical studies on polyaniline

Jean-Luc Brédas, Ronald R. Chance, Lawrence W. Shacklette, 1986 .

Cancellation of low order electric moments of the unit cell: An efficient way of calculating crystal field effects in Hartree–Fock computations on periodic systems

L. Piela, J. Brédas, J. André, 1983 .

Conformational Effects on the Valence Electronic Structure of Polyethylene

J. Delhalle, J. André, C. Demanet, 2010 .

Computational quantum chemistry on polymer chains

J. André, 2005 .

Electronic structure of linear fluoropolymers: Theory and ESCA measurements revisited

Jean-Jacques Pireaux, Joseph Delhalle, Joseph Riga, 1977 .

Electronic structure of fluoropolymers : Theory and esca measurements

J. Delhalle, J. Riga, J. Verbist, 1974 .

WAVE-MECHANICAL STUDIES OF LINEAR POLYMERS. CORRELATIONS BETWEEN CHARGE DISTRIBUTIONS AND ESCA CHEMICAL SHIFTS IN POLYFLUOROETHYLENES

J. Delhalle, J. André, 1972 .

An ab initio simulation of the UV/visible spectra of N-benzylideneaniline dyes

Adèle D. Laurent, D. Jacquemin, E. Perpète, 2009 .

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Adèle D. Laurent, D. Jacquemin, E. Perpète, 2007 .

Quantum chemistry of polymers--solid state aspects

J. Ladik, M. Seel, J. André, 1984 .

Surface curvature effects in physisorption and catalysis by microporous solids and molecular sieves

Eric G. Derouane, Amand A. Lucas, A. Lucas, 1988 .

Vibrational polarizability of polyacetylene chains

B. Champagne, E. Perpète, J. André, 1994 .

Band structure of YBa2Cu3Ox in relation with the oxygen vacancy distribution

P. Lambin, J. Brédas, A. Lucas, 1987 .

The free-electron model and its role in polymer quantum chemistry

J. André, Marie‐Claude André, 2010 .

Quantum Chemistry Aided Design of Organic Polymers: An Introduction to the Quantum Chemistry of Polymers and Its Applications

Jean-Luc Brédas, Joseph Delhalle, J. Brédas, 1991 .

What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations

E. Derouane, D. P. Vercauteren, L. Leherte, 1992 .

Molecular dynamics studies of sorbates in zeolites: water in ferrierite

E. Derouane, D. P. Vercauteren, L. Leherte, 1991 .

Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation

E. Derouane, D. P. Vercauteren, L. Leherte, 1989 .

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

E. Clementi, E. Derouane, L. Leherte, 1988 .

Monte Carlo Simulations of Water Interaction with a Ferrlerite Type Zeolite Structure

E. Derouane, D. P. Vercauteren, L. Leherte, 1988 .

Structural and electronic analysis of peripheral benzodiazepine ligands: Description of the pharmacophoric elements for their receptors

J. G. Fripiat, G. Georges, D. P. Vercauteren, 1990 .

Theoretical investigation of substituted anthraquinone dyes.

Julien Preat, D. Jacquemin, E. Perpète, 2004, The Journal of chemical physics.

Access to healthcare for undocumented migrants in France: a critical examination of State Medical Assistance

J. André, F. Azzedine, 2016, Public Health Reviews.

Mixed electric-magnetic second-order nonlinear optical response of helicenes.

T. Verbiest, B. Champagne, E. Botek, 2005, The Journal of chemical physics.

Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples

Denis Jacquemin, Benoît Champagne, B. Champagne, 2003 .

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems

Benoît Champagne, Denis Jacquemin, Erik Deumens, 2002, J. Comput. Chem..

Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains

B. Champagne, B. Kirtman, D. Jacquemin, 1996 .

From uncoupled to coupled Hartree–Fock polarizabilities of infinite polymeric chains. Pariser–Parr–Pople applications to the polyacetylene chains

J. G. Fripiat, B. Champagne, J. André, 1992 .

On the behaviour of exchange in restricted hartree-fock-roothaan calculations for periodic polymers

J. G. Fripiat, L. Piela, J. Delhalle, 1981 .

Electronic properties of polyquinolines and poly(2,6-naphthylene)

J. Brédas, J. André, B. Thémans, 1984 .

Trends in Calculations of Polarizabilities and Hyperpolarizabilities of Long Molecules

J. Delhalle, C. Barbier, J. André, 1987 .

Double harmonic vibrational second hyperpolarizabilities of polyyne chains

B. Champagne, B. Kirtman, E. Perpète, 1998 .

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

B. Champagne, B. Kirtman, E. Perpète, 1997 .

Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains

J. G. Fripiat, D. H. Mosley, B. Champagne, 1993 .

On the convergence of the exchange‐like sums in the random phase approximation applied to stereoregular polymers

J. G. Fripiat, D. H. Mosley, B. Champagne, 1995 .

The convergence of the direct lattice sums in the random phase approximation method applied to periodic infinite systems

D. H. Mosley, B. Champagne, J. André, 1993 .

An Ab Initio computational scheme for polymeric chains with fully converged coulomb and exchange lattice sums

J. G. Fripiat, J. Delhalle, J. André, 1991 .

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation.

Yi Liao, Zhigang Shuai, Wei Xu, 2014, Chemical Society reviews.

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

Denis Jacquemin, Mária Stachová, Eric A. Perpète, 2007 .

Electronic properties of polypyrrole: An ab initio Hartree–Fock study

J. Brédas, D. P. Vercauteren, G. Street, 1984 .

B.I.P. an interactive graphic system for indexing energy bands of model polymers

Jean-Marie André, Joseph Delhalle, D. Thelen, 1979, Comput. Chem..

Self‐Consistent Field Theory for the Electronic Structure of Polymers

J. André, J. M. Andre, 1969 .

Polyaniline: A theoretical study

R. Silbey, J. Brédas, L. Shacklette, 1986 .

Electronic Structure of the Insulating Forms of Polyaniline

J. Brédas, J. André, B. Thémans, 1985 .

A simple van der waals model for molecule-curved surface interactions in molecular-sized microporous solids

A. Lucas, E. Derouane, J. André, 1987 .

Confinement in molecular sieves: The pioneering physical concepts

P. Lambin, A. Lucas, J. Vigneron, 2009 .

An Ab Initio Study of the Equilibrium Geometry and Electric Polarizability of Polyethylene, Polysilane, Polyacetylene and Polysilylene Model Compounds

J. G. Fripiat, B. Champagne, J. Delhalle, 2010 .

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Denis Jacquemin, Daniel P. Vercauteren, Laurence Leherte, 2012, Theoretical Chemistry Accounts.

A nonempirical molecular orbital study of the siting and pairing of aluminum in ferrierite

Joseph Delhalle, Janos B. Nagy, Eric G. Derouane, 1985 .

On the geometries and UV/Vis spectra of substituted trans-azobenzenes

D. P. Vercauteren, D. Jacquemin, E. Perpète, 2007 .

Electronic Structure and Nonlinear Optical Properties of Polythiophene, Polythieno[3,4-C]thiophene and Polyisothianaphthene Oligomers and Their Vinylene Derivatives

J. Brédas, J. Delhalle, J. André, 1989 .

Electronic And Nonlinear Optical Properties Of Polyarylene Vinylenes And Related Conjugated Systems

J. L. Bredas, M. Dory, B. Themans, 1988, Optics & Photonics.

The linear combination of localized orbitals methods (LCLO) for polymers

D. Peeters, J. Delhalle, J. André, 1977 .

Recent advances in the quantum theory of polymers : proceedings of the workshop held in Namur (Belgium), February 11-14, 1979

Jean-Marie André, J. André, 1980 .

[Development of multidisciplinary community-based health care centres in Germany].

J. André, F. Langevin, P. Garassus, 2016, Sante publique.

Chapter 1 – Chaos and chemistry: simple models to understand chaos in chemistry

J. André, 2004 .

Quantum mechanical studies of polymers : Present status and perspectives

J. Ladik, J. André, 1980 .

Dependence of the electronic structure on the chain geometry in stereoregular polypropylene: An exploratory theoretical study

D. H. Mosley, M. Deleuze, J. Delhalle, 1994 .

Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations

J. G. Fripiat, J. Delhalle, J. André, 1990 .

Potentials of an alternative scheme for ab initio polymer band structure calculations. Illustration on the chain of hydrogen atoms

J. G. Fripiat, J. Delhalle, J. André, 1989 .

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

J. G. Fripiat, J. Delhalle, J. André, 1988 .

LCAO Ab Initio Band Structure Calculations for Polymers

J. G. Fripiat, J. Delhalle, D. P. Vercauteren, 1990 .

RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be2(SINGLEBOND))∞ chain

J. G. Fripiat, D. H. Mosley, J. Delhalle, 1996 .

On the restricted Hartree-Fock description of oligomer chains with expected metallic character

J. G. Fripiat, L. Piela, J. Delhalle, 1988 .

A nonempirical model potential technique for calculations of band structures of polymers

P. Durand, J. Delhalle, J. André, 2009 .

All‐electrons band structure of Polyene

J. André, G. Leroy, 1971 .

Long-range interactions in periodic helices. A method for accurate calculation at the hartree-fock level

L. Piela, J. Brédas, J. Delhalle, 2009 .

AMO in linear chains of hydrogen atoms revisited

L. Piela, J. Brédas, J. Delhalle, 2009 .

Electron correlation in linear hydrogen chains

J. G. Fripiat, J. André, J. Dehalle, 1983 .

Towards Specific AB Initio Programs for Polymer Calculations

J. G. Fripiat, J. Brédas, J. Delhalle, 1984 .

On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers

J. Brédas, J. Delhalle, J. André, 1978 .

Quantum Theory of Polymers

J. Delhalle, J. Ladik, J. André, 1978 .

Assessment of PBE0 for Evaluating the Absorption Spectra of Carbonyl Molecules

Julien Preat, D. Jacquemin, E. Perpète, 2006 .

A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factors

J. Brédas, J. André, 1977 .

Static first hyperpolarizability of small all-trans polymethincimine oligomers. Basis set and electron correlation effects

B. Champagne, D. Jacquemin, J. André, 1998 .

Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O6.5+x precursors to high-Tc superconducting materials

P. Lambin, J. Brédas, A. Lucas, 1987 .

Analytic ab initio determination of the IR intensities in stereoregular polymers

B. Champagne, D. Jacquemin, J. André, 2003 .

X‐ray photoelectron spectroscopy of an ethylene–tetrafluoroethylene copolymer

J. Delhalle, J. Riga, J. Verbist, 1979 .

In Silico Chemistry: Past, Present and Future

J. André, 2004 .

Substitution effects on the optical spectra of diarylethene photochroms: ab initio insights

Adèle D. Laurent, X. Assfeld, D. Jacquemin, 2010 .

Study of relativistic effects in atoms and molecules by the kinetically balanced LCAO approach: Ground state of hydrogen and of hydrogenic atoms in Slater and Gaussian basis functions

E. Clementi, L. Pisani, J. André, 1993 .

Electronic structure of sulphur-containing conducting polymers

J. Brédas, R. Lazzaroni, J. Riga, 1987 .

ELECTRON CORRELATION EFFECTS UPON THE STATIC (HYPER)POLARIZABILITIES OF PUSH-PULL CONJUGATED POLYENES AND POLYYNES

B. Champagne, D. Jacquemin, J. André, 1997 .

The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers

Massimo Malagoli, Jean-Luc Brédas, Veaceslav Coropceanu, 2003 .

Theoretical ab initio investigation of the dipole polarizabilities of oligothiophenes and polythiophene

D. H. Mosley, B. Champagne, J. André, 1994 .

Calculations of molecular polarizabilities from electric-field-variant atomic orbitals: An analysis of the problem and its application to the hydrogen molecule and to the alkane series

J. G. Fripiat, L. Piela, J. Delhalle, 1988 .

An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

J. Brédas, J. Delhalle, J. André, 1980 .

Quantum Chemistry and Non-Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?

J. G. Fripiat, J. André, C. Lambert, 2008 .

Electronic Structure of Graphite

J. André, G. Leroy, 1969 .

Some aspects of the correlation problem using FSGO orbitals

J. Delhalle, J. André, C. Lamotte, 2010 .

Ab initio Hartree—Fock calculations of model polyacetylene chains using a Christoffersen basis set☆

J. Brédas, J. Delhalle, J. André, 1982 .

Density of electronic states in periodic and disordered chains of segmented polyacetylene

J. Brédas, J. Delhalle, J. André, 1989 .

Density of electronic states of regular and disordered model chains of acetylene-carbon monoxide copolymers

J. Delhalle, J. Ladik, M. Seel, 1987 .

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

C. Barbier, J. André, 1987 .

Theoretical Design of Organic Molecules and Polymers for Optoelectronics

J. G. Fripiat, J. Delhalle, J. André, 1989 .

NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects

D. Jacquemin, E. Perpète, J. André, 2005 .

Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: Comparisons between standard and moderately large basis sets augmented with diffuse functions

J. G. Fripiat, M. Dupuis, J. Delhalle, 1992 .

Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position

H. Chojnacki, J. Brédas, J. Delhalle, 1984 .

Towards the understanding of the chromatic behaviour of triphenylmethane derivatives

Julien Preat, D. Jacquemin, E. Perpète, 2007 .

Symmetry anomaly in disubstituted benzenes

R. Silbey, J. Brédas, V. Coropceanu, 2002 .

Vibrational frequencies of H 2O and CO 2 from Car-Parrinello molecular dynamics

D. H. Mosley, B. Champagne, E. Perpète, 1998 .

Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation

E. Clementi, E. Derouane, D. P. Vercauteren, 1989 .

Theoretical Study of Small Ring Compounds. II. Cyclopropane, Methylcyclopropane and Dimethylcyclopropanes

J. André, G. Leroy, Marie‐Claude André, 2010 .

On the need for computing derivatives of energy bands in band structure caclulations

J. Delhalle, J. André, G. Leroy, 1972 .

A comparison of ab initio, extended Hückel and CNDO band structures for polyene and polyethylene

J. André, G. Leroy, G. Kapsomenos, 1971 .

Ab Initio and Semi-Empirical Band Structure Calculations on Polymers

J. André, 1975 .

Barrier to internal rotation in allene

J. André, G. Leroy, Marie‐Claude André, 1969 .

LCAO Methods for Band Structure Calculations of Polymers

J. Delhalle, J. André, 1978 .

A floating spherical gaussian orbital model for polymers: I. general formalism and computational procedure

J. Delhalle, J. André, C. Demanet, 2009 .

Polymol: A general program for the calculation of ground-state wave functions of polymers

J. André, 1970 .

Ab initio calculations of all-trans octatetraene and some isoelectronic conjugated chains: equilibrium geometry and longitudinal electric polarizability

J. Delhalle, J. André, E. Younang, 1987 .

Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

D. H. Mosley, S. Massidda, B. Champagne, 1997 .