WorldCat Identities

Malrieu, Jean Paul

Overview
Works: 19 works in 31 publications in 2 languages and 228 library holdings
Genres: Conference papers and proceedings 
Roles: Author, Editor, Collector, Commentator, Thesis advisor, Opponent, Other, htt
Publication Timeline
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Most widely held works by Jean Paul Malrieu
Localization and Delocalization in Quantum Chemistry Ionized and Excited States by Odilon Chalvet( )

4 editions published between 1976 and 2011 in English and held by 80 WorldCat member libraries worldwide

The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation
Localization and delocalization in quantum chemistry by Odilon Chalvet( )

2 editions published in 1975 in English and held by 70 WorldCat member libraries worldwide

La science gouvernée essai sur le triangle, sciences, techniques, pouvoir by Jean-Paul Malrieu( Book )

3 editions published in 2011 in French and held by 34 WorldCat member libraries worldwide

Atoms and molecules in the ground state by Odilon Chalvet( )

2 editions published in 1975 in English and held by 11 WorldCat member libraries worldwide

La Chimie quantique( Visual )

3 editions published between 2000 and 2001 in French and held by 8 WorldCat member libraries worldwide

Contribution à l'étude théorique des propriétés physicochimiques des molécules excitées ou ionisées by Jean-Paul Malrieu( Book )

in French and held by 2 WorldCat member libraries worldwide

THEORIE DES HAMILTONIENS EFFECTIFS : APPLICATIONS AUX PROBLEMES DE DIABATISATION ET DE COLLISION REACTIVE by Florent Xavier Gadea( Book )

2 editions published in 1987 in French and held by 2 WorldCat member libraries worldwide

ETUDE APPROFONDIE SUR LA THEORIE DES HAMILTONIENS EFFECTIFS ET ANALYSE DE LEURS APPLICATIONS AUX METHODES DE DIABATISATION ET AU TRAITEMENT DES COLLISIONS REACTIVES. PROPOSITIONS POUR LE CALCUL DES VALEURS PROPRES DE L'HAMILTONIEN PAR DES METHODES DE PERTURBATION OU ITERATIVES, POUR L'EMPLOI D'HAMILTONIENS EFFECTIFS DANS LE CALCUL DES SURFACES QUASI DIABATIQUES ET LE TRAITEMENT GENERAL DES COLLISIONS REACTIVES. APPLICATION A LA REACTION CS+H::(2) ETUDIEE PAR LES METHODES AB INITIO POUR LA GEOMETRIE COLINEAIRE : SURFACES DE POTENTIEL, SECTIONS EFFICACES ET MECANISMES PREDOMINANTS
<> by Armelle Denis( )

1 edition published in 1968 in English and held by 2 WorldCat member libraries worldwide

Elaboration d'algorithmes couplant mécanique moléculaire et traitements quantiques : Vers l'étude des systèmes conjugués étendus : [thèse en partie soutenue sur un ensemble de travaux] by Gabin Anselme Treboux( Book )

2 editions published in 1994 in French and held by 2 WorldCat member libraries worldwide

CETTE THESE COMPREND TROIS PARTIES DISTINCTES. DANS LA PREMIERE, ON INTRODUIT LES METHODES AB INITIO ISSUES DU FORMALISME PUREMENT QUANTIQUE. ELLES SONT APPLIQUEES A L'ANALYSE DE DIHYDRURES DES DIATOMIQUES HOMONUCLEAIRES DES GROUPES PRINCIPAUX. L'ETUDE DE MOLECULES DE GRANDE TAILLE INACCESSIBLE PAR VOIE AB INITIO REQUIERT L'ELABORATION D'ALGORITHMES NOUVEAUX PERMETTANT UN TRAITEMENT MIXTE CLASSIQUE ET QUANTIQUE. LEURS DEFINITIONS FAIT L'OBJET DE LA DEUXIEME PARTIE. L'INFORMATION QUANTIQUE PROVENANT A LA FOIS DES ETATS FONDAMENTAUX ET EXCITES, DEUX FORMALISMES DISTINCTS SONT DEFINIS, A PARTIR DES METHODES DE HUCKEL ET DES HAMILTONIENS EFFECTIFS DE HEISENBERG. DIVERSES APPLICATIONS A DES MOLECULES CONJUGUEES SONT ENSUITE PRESENTEES. LA TROISIEME PARTIE SE PROPOSE D'ABORD D'APPLIQUER CES METHODES A L'ELECTRONIQUE MOLECULAIRE. NOUS ESSAYONS DE TROUVER DES MOLECULES PRESENTANT DEUX ETATS DISTINCTS, DIFFERANT PAR LEUR POUVOIR DE CONDUCTION ELECTRONIQUE, ET QUI POURRAIENT JOUER LE ROLE D'INTERRUPTEUR DANS UN CIRCUIT A L'ECHELLE MOLECULAIRE. ENFIN DANS LE DOMAINE BIEN DIFFERENT DE L'ASTROPHYSIQUE, IL EST PROPOSE QU'UNE FAMILLE DE COMPOSES (LES RUBANS AROMATIQUES FERMES) SOIT RESPONSABLE DE PHENOMENES SPECTROSCOPIQUES OBSERVES DANS LE MILIEU INTERSTELLAIRE. LA STABILITE DE TELS SYSTEMES EST RATIONALISEE A TRAVERS UN MODELE PERMETTANT DE LA CONNECTER A CELLE DES NANOTUBES, STRUCTURES CARBONES NOUVELLEMENT SYNTHETISEES. LA SPECTROSCOPIE VIBRATIONNELLE DE CES COMPOSES EST ENSUITE PREDITE SUR LA BASE D'ARGUMENT DE SYMETRIE ET PAR LA MODELISATION DES MATRICES HESSIENNES ASSOCIEES A CES SYSTEMES
MODELISATION DES AGREGATS DE GAZ RARES ET DYNAMIQUE D'AR : :(3)**(+) by Mohand Amarouche( Book )

2 editions published in 1988 in French and held by 2 WorldCat member libraries worldwide

CALCUL DE LA STRUCTURE D'EQUILIBRE ET DE L'ENERGIE D'AGREGATS IONIQUES POSITIFS DE XE ET AR A L'AIDE D'UN HAMILTONIEN DE TYPE EXCITONIQUE, EXTRAIT DES COURBES DE POTENTIEL DES DIATOMIQUES CORRESPONDANTS, EN INCLUANT LE COUPLAGE SPIN-ORBITE ET LES INTERACTIONS A 3 CORPS ENTRE DIPOLES INDUITS INSTANTANEMENT. EMPLOI DE CE MODELE POUR CALCULER LES BARRIERES DE POTENTIEL ENTRE DIVERS ISOMERES, LES DIVERSES POSSIBILITES DE FRAGMENTATION APRES PHOTOIONISATION VERTICALE ET LES ECHANGES DE MASSE LORS DE COLLISIONS ENTRE AGREGATS; OBSERVATION D'UNE STABILITE REMARQUABLE DES AGREGATS A 13 ET 19 ATOMES, FORMES DE COURONNES PLEINES AUTOUR DE COEURS IONISES A 3 OU 4 ATOMES. COUPLAGE DU MODELE EXCITONIQUE A LA METHODE DE DYNAMIQUE "HEMIQUANTIQUE" POUR ETUDIER LA PHOTODISSOCIATION DE AR::(3)**(+), DONT ON CALCULE LA SECTION EFFICACE A PARTIR DU MOMENT DE TRANSITION DE L'ESPECE DIATOMIQUE OBTENU PAR DES CALCULS AB INITIO
PCILO method for excited states II. 2nd order corrected transition energies by Joachim-Friedrich Langlet( )

1 edition published in 1973 in English and held by 2 WorldCat member libraries worldwide

Les Effets de corrélation électronique interne à la couche de valence dans les molécules et les agrégats by Marie-Bernadette Lepetit( Book )

in French and held by 1 WorldCat member library worldwide

ETUDE POUR DES MOLECULES DIATOMIQUES A LIAISON SIMPLE (H#2,HE#2#2#+,LI#2 ETC...) OU MULTIPLE (N#2,C#2,B#2,ETC... ET DES SYSTEMES ETENDUS (POLYENES, AGREGATS). EMPLOI DE LA THEORIE DES PERTURBATIONS NON DEGENEREES, DEPENDANT FORTEMENT DE LA PARTITION CHOISIE POUR L'HAMILTONIEN, DONC DE LA FONCTION D'ORDRE ZERO UTILISEE DONT ON ETUDIE LE CONTENU PHYSIQUE DANS LE CAS HARTREE-FOCK (AVEC ADAPTATION A LA SYMETRIE OU A SYMETRIE BRISEE) OU EN TERMES DE DETERMINANTS DE LA METHODE DE LA LIAISON DE VALENCE. PROPOSITION DE PLUSIEURS METHODES POUR AMELIORER LA CONVERGENCE LORSQU'ON INTRODUIT LA CORRELATION ELECTRONIQUE. PROPOSITION D'UNE NOUVELLE METHODE DE PERTURBATION MIXTE HARTREE-FOCK/LIAISON DE VALENCE
La chimie quantique conférence du 20 août 2000 by Jean-Paul Malrieu( Visual )

1 edition published in 2000 in French and held by 1 WorldCat member library worldwide

"En évoquant d'abord les différentes périodes qui ont marqué le développement de cette discipline théorique, on essayera de faire comprendre quels sont ses objets et la spécificité de sa pratique, de montrer les défis qu'elle affronte aujourd'hui. Suivents quelques remarques d'ordres épistémologique, esthétique et sociologique
Décomposition de l'intéraction d'échange magnétique par l'approche à brisure de symétrie : théorie et applications by Grégoire David( )

1 edition published in 2018 in French and held by 1 WorldCat member library worldwide

Etats VB excités avec et sans Hamiltonien by Julien Racine( )

1 edition published in 2016 in French and held by 1 WorldCat member library worldwide

A large number of chemical representations has been proposed to model the chemical bond, but in particular Lewis structures are widely used by the experimenters community. The theoretical methods on developing the clear chemical Lewis structures are mainly used for the description of the ground states. Moreover, the majority of theoretical chemists uses molecular orbitals to describe the excited states, and thus lacks clarity. The excited states are difficult to predict, it is appropriate to use simple language to reach a common understanding of these states. We propose in this thesis two methods to access the excited states described on easily readable structures. First, a projection method developing an excited state in clear chemical structure type VB. This method is fast because it does not VB Hamiltonian diagonalizes and calculates a trust factor for a safeguard to judge the description of the excited state. Then an iterative method using a Super-CI Hamiltonian to optimize VB orbitals to an excited state. This method coupled with the projection method opens a way to a simple understanding of the excited states
Theoretical chemistry : a selection of papers from the proceedings of the XXVIIth International Congress of Theoretical Chemistry of Latin Expression : Toulouse, France, September 3-8, 2001 by International congress of theoretical chemistry of latin expression( Book )

1 edition published in 2003 in English and held by 0 WorldCat member libraries worldwide

 
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Localization and Delocalization in Quantum Chemistry Ionized and Excited States
Covers
Localization and delocalization in quantum chemistry
Languages
French (18)

English (13)