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Author: Benjamin Bouvier Publisher: ISBN: Category : Languages : en Pages : 308
Book Description
Charge and excitation transfer phenomena play a predominant role in varied physical and chemical problems such as photosynthesis, molecular electronics, or the damage to nucleic acids. However, due to the subtlety of the interactions involved and the extent of the systems in which they occur, these phenomena are complex to characterize theoretically. In this work, the interactions are studied, and then modelled, using a combination of an effective Hamiltonian methodology and model potentials derived from accurate ab initio calculations. The design of these potentials is presented, from a methodological and practical standpoint. The model is applied, in the first place, to the study of charge resonance phenomena in aromatic cluster ions. Although charge transfer effects dominate in small clusters, they compete with polarization effects in larger ones. Global exploration of the potential energy surfaces of the neutral and ionic clusters provides the optimal structures for these species, as well as the associated electronic properties. The experimental ionization potentials of these species are correctly predicted by molecular dynamics simulations. In a second part, the study of singlet excitation transfer in small DNA fragments is undertaken. It is shown that the electronic excited states of such fragments may involve large tracts inside the base pair sequence, promoting energy migration along the double helix. The influence of structural disorder on the topology of the excited states is also evaluated. Finally, the coupling between classical and quantum mechanical degrees of freedom is implemented using a trajectory surface hopping formalism, applied to the non-radiative de-excitation of excited aromatic clusters.
Author: Benjamin Bouvier Publisher: ISBN: Category : Languages : en Pages : 308
Book Description
Charge and excitation transfer phenomena play a predominant role in varied physical and chemical problems such as photosynthesis, molecular electronics, or the damage to nucleic acids. However, due to the subtlety of the interactions involved and the extent of the systems in which they occur, these phenomena are complex to characterize theoretically. In this work, the interactions are studied, and then modelled, using a combination of an effective Hamiltonian methodology and model potentials derived from accurate ab initio calculations. The design of these potentials is presented, from a methodological and practical standpoint. The model is applied, in the first place, to the study of charge resonance phenomena in aromatic cluster ions. Although charge transfer effects dominate in small clusters, they compete with polarization effects in larger ones. Global exploration of the potential energy surfaces of the neutral and ionic clusters provides the optimal structures for these species, as well as the associated electronic properties. The experimental ionization potentials of these species are correctly predicted by molecular dynamics simulations. In a second part, the study of singlet excitation transfer in small DNA fragments is undertaken. It is shown that the electronic excited states of such fragments may involve large tracts inside the base pair sequence, promoting energy migration along the double helix. The influence of structural disorder on the topology of the excited states is also evaluated. Finally, the coupling between classical and quantum mechanical degrees of freedom is implemented using a trajectory surface hopping formalism, applied to the non-radiative de-excitation of excited aromatic clusters.
Book Description
DANS CE TRAVAIL NOUS NOUS SOMMES INTERESSE AUX RELATIONS ENTRE LES VARIATIONS DES ENERGIES D'IONISATION INTERNE D'ATOMES DANS DIFFERENTS ENVIRONNEMENTS CHIMIQUES ET LES CHARGES TRANSFEREES A CES ATOMES DU FAIT DES DISTANCES, CONFORMATIONS ET ELECTRONEGATIVITES DES GROUPES CHIMIQUES ENVIRONNANTS. DES CALCULS DE TYPE SCF, CISD ET DFT SUR DES DERIVEES FLUORES ET DE TYPE SCF SUR DES IONS ATOMIQUES PRESENTANT UNE LACUNE DE CUR ONT MONTRE QUE LES CHARGES DFT DE HIRSHFELD FOURNISSENT UNE MEILLEURE CORRELATION. CES RESULTATS NOUS ONT PERMIS D'ESTIMER LES DEPLACEMENTS CHIMIQUES XPS SUR LA BASE DE CALCULS DE TRANSFERTS DE CHARGES MOLECULAIRES OU DES ELECTRONEGATIVITES DES SUBSTITUANTS ET DE CONFIRMER LA MEILLEURE PERTINENCE DE LA DEFINITION DE L'ELECTRONEGATIVITE DE PAULING SUR CELLE DE MULLIKEN OU MEME D'ALLEN. LA MODELISATION DE L'INTERACTION DE MOLECULES DE DIHYDROGENE OU DE DIOXYGENE AVEC DES AGREGATS DE NICKEL OU DE PLATINE A MONTRE L'EXISTENCE DE PRECURSEURS A LA DISSOCIATION MOLECULAIRE SUR L'AGREGAT, LES STRUCTURES LES PLUS BASSES EN ENERGIE CORRESPONDANT A UN TRANSFERT DE CHARGE PLUS IMPORTANT SUR LES ATOMES DISSOCIES.
Author: G. Nicolis Publisher: Springer ISBN: 9789400972568 Category : Science Languages : en Pages : 420
Book Description
On March 14-18, 1983 a workshop on "Chemical Instabilities: Applications in Chemistry, Engineering, Geology, and Materials Science" was held in Austin, Texas, U.S.A. It was organized jointly by the University of Texas at Austin and the Universite Libre de Bruxelles and sponsored qy NATO, NSF, the University of Texas at Austin, the International Solvay Institutes and the Ex xon Corporation. The present Volume includes most of the material of the in vited lectures delivered in the workshop as well as material from some posters, whose content was directly related to the themes of the invited lectures. In ,recent years, problems related to the stability and the nonlinear dynamics of nonequilibrium systems invaded a great num ber of fields ranging from abstract mathematics to biology. One of the most striking aspects of this development is that subjects reputed to be "classical" and "well-established" like chemistry, turned out to give rise to a rich variety of phenomena leading to multiple steady states and hysteresis, oscillatory behavior in time, spatial patterns, or propagating wave fronts. The primary objective of the workshop was to bring together researchers actively engaged in fields in which instabilities and nonlinear phenomena similar to those observed in chemistry are of current and primary concern : chemical engineering (especially surface catalysis), combustion (dynamics of ignition, flame sta bili t;y), interfaces (emulsification, dendritic growth), geology (regularly repeated patterns of mineralization 1n a variety of spabe scales), and materials science (dynamical solidification, behavior of matter under irradiation).
Author: Claude Cohen-Tannoudji Publisher: John Wiley & Sons ISBN: 3527345558 Category : Science Languages : en Pages : 790
Book Description
This new, third volume of Cohen-Tannoudji's groundbreaking textbook covers advanced topics of quantum mechanics such as uncorrelated and correlated identical particles, the quantum theory of the electromagnetic field, absorption, emission and scattering of photons by atoms, and quantum entanglement. Written in a didactically unrivalled manner, the textbook explains the fundamental concepts in seven chapters which are elaborated in accompanying complements that provide more detailed discussions, examples and applications. * Completing the success story: the third and final volume of the quantum mechanics textbook written by 1997 Nobel laureate Claude Cohen-Tannoudji and his colleagues Bernard Diu and Franck Laloë * As easily comprehensible as possible: all steps of the physical background and its mathematical representation are spelled out explicitly * Comprehensive: in addition to the fundamentals themselves, the books comes with a wealth of elaborately explained examples and applications Claude Cohen-Tannoudji was a researcher at the Kastler-Brossel laboratory of the Ecole Normale Supérieure in Paris where he also studied and received his PhD in 1962. In 1973 he became Professor of atomic and molecular physics at the Collège des France. His main research interests were optical pumping, quantum optics and atom-photon interactions. In 1997, Claude Cohen-Tannoudji, together with Steven Chu and William D. Phillips, was awarded the Nobel Prize in Physics for his research on laser cooling and trapping of neutral atoms. Bernard Diu was Professor at the Denis Diderot University (Paris VII). He was engaged in research at the Laboratory of Theoretical Physics and High Energy where his focus was on strong interactions physics and statistical mechanics. Franck Laloë was a researcher at the Kastler-Brossel laboratory of the Ecole Normale Supérieure in Paris. His first assignment was with the University of Paris VI before he was appointed to the CNRS, the French National Research Center. His research was focused on optical pumping, statistical mechanics of quantum gases, musical acoustics and the foundations of quantum mechanics.
Author: Jacques Lafontaine Publisher: Springer ISBN: 3319207350 Category : Mathematics Languages : en Pages : 408
Book Description
This book is an introduction to differential manifolds. It gives solid preliminaries for more advanced topics: Riemannian manifolds, differential topology, Lie theory. It presupposes little background: the reader is only expected to master basic differential calculus, and a little point-set topology. The book covers the main topics of differential geometry: manifolds, tangent space, vector fields, differential forms, Lie groups, and a few more sophisticated topics such as de Rham cohomology, degree theory and the Gauss-Bonnet theorem for surfaces. Its ambition is to give solid foundations. In particular, the introduction of “abstract” notions such as manifolds or differential forms is motivated via questions and examples from mathematics or theoretical physics. More than 150 exercises, some of them easy and classical, some others more sophisticated, will help the beginner as well as the more expert reader. Solutions are provided for most of them. The book should be of interest to various readers: undergraduate and graduate students for a first contact to differential manifolds, mathematicians from other fields and physicists who wish to acquire some feeling about this beautiful theory. The original French text Introduction aux variétés différentielles has been a best-seller in its category in France for many years. Jacques Lafontaine was successively assistant Professor at Paris Diderot University and Professor at the University of Montpellier, where he is presently emeritus. His main research interests are Riemannian and pseudo-Riemannian geometry, including some aspects of mathematical relativity. Besides his personal research articles, he was involved in several textbooks and research monographs.
Author: Toshiaki Suhara Publisher: CRC Press ISBN: 9780203020470 Category : Science Languages : en Pages : 330
Book Description
Ranging from fundamental theoretical concepts to advanced device technologies, this reference/text explores the engineering, characteristics, and performance of specific semiconductor lasers. It defines key principles in electromagnetics, optoelectronics, and laser implementation for novel applications in optical communications, storage, processing
Author: P. M. Banks Publisher: Elsevier ISBN: 1483260666 Category : Science Languages : en Pages : 445
Book Description
Aeronomy, Part A is an attempt to make a comprehensive exposition of the processes in aeronomy, the study of composition, movement, and thermal balance of the upper regions of the planetary atmosphere. The text covers topics such as atmospheric regions and atmospheric density, the temperature and molecular mass of the atmosphere; the permanent constituents and the molecular and isotonic composition of the homosphere; and the transition from the homosphere to the heterosphere. Also covered are topics such as the temperature gradient and energies in the thermosphere, conditions at 200km and above 250km, solar radiation and ionization, and aeronomic reactions. The book is recommended for scientists, especially natural physicists, who would like to know more about the field of aeronomy and its advances.
Author: Hub Zwart Publisher: Springer Nature ISBN: 3030845702 Category : Science Languages : en Pages : 247
Book Description
The key objective of this volume is to allow philosophy students and early-stage researchers to become practicing philosophers in technoscientific settings. Zwart focuses on the methodological issue of how to practice continental philosophy of technoscience today. This text draws upon continental authors such as Hegel, Engels, Heidegger, Bachelard and Lacan (and their fields of dialectics, phenomenology and psychoanalysis) in developing a coherent message around the technicity of science or rather, “technoscience”. Within technoscience, the focus will be on recent developments in life sciences research, such as genomics, post-genomics, synthetic biology and global ecology. This book uniquely presents continental perspectives that tend to be underrepresented in mainstream philosophy of science, yet entail crucial insights for coming to terms with technoscience as it is evolving on a global scale today. This is an open access book.
Author: Sue Blattes Publisher: L'Editeur : EDP Sciences ISBN: 9782868835888 Category : English language Languages : fr Pages : 264
Book Description
Cet ouvrage, devenu célèbre sous son sigle MCSE, a déjà été utilisé par plus de 50 000 étudiants, chercheurs, professionnels. L'objectif est de lire et écrire des textes en anglais scientifique avec facilité et pertinence. L'ouvrage est conçu pour que l'apprenant devienne un véritable utilisateur de l'anglais. La méthode originale repose sur l'analyse des fonctions et structures nécessaires : measurement, frequency, comparison, modification, link words, time, cause and consequence, hypothesis, modality, purpose and process, impersonal forms, compound nouns and adjectives. Dans chaque unit, des tests d'auto-évaluation permettent de se situer et de construire son parcours de formation, d'abord en définissant ses objectifs à l'aide des key points et du lexis, puis, de façon plus personnalisée, en puisant dans les examples in context, checkpoints (back to basics, word web), web search, FAQs... MCSE est l'outil de base d'une méthode qui comprend aussi d'autres outils dans la même collection (Listening Comprehension for Scientiflc English et Speaking Skills in Scientitic English). L'ouvrage est destiné à tout apprenant de niveau baccalauréat qui désire acquérir une réelle compétence dans l'écriture et la lecture de textes en anglais scientifique.
Author: Benjamin Bouvier
Author: Benjamin Bouvier
Author: AHMED.. KHOUDIR
Author: G. Nicolis
Author: Claude Cohen-Tannoudji
Author: Martin Summerfield
Author: Jacques Lafontaine
Author: Toshiaki Suhara
Author: P. M. Banks
Author: Hub Zwart
Author: Sue Blattes