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A Chemist's guide to density functional theory, 2nd edition / par Koch, Wolfram. Publication : [S.l.] : Wiley-VCH, 2001 . 528 p. ; , "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practitioners who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem. 24 cm. Date : 2001 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (2),

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Charge and energy transfer dynamics in molecular systems par May, Volkhard. Publication : Weinheim Wiley-VCH, 2011 . xix, 562 pages 25 cm. Date : 2011 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Elementary methods of molecular quantum mechanics par Magnasco,, Valerio. Publication : [S.l.] Elsevier Science 2007 . 748 p. , Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson's Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny's Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. * Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader * Provides educational training in basic methodology. 25 cm. Date : 2007 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Elementary quantum chemistry, second edition / par Pilar,, Frank L. Publication : [S.l.] : Dover Publications, 2001 . 599 p. ; , Useful introductory course covers origins of quantum theory, Schrƴdinger wave equation, quantum mechanics of simple systems, electron spin and many-electron systems, the quantum states of atoms, the Hartree-Fock self-consistent field method, the electronic structure of molecules, semiempirical molecular orbital methods, more. Appendices. Indexes. 23 cm. Date : 2001 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Introduction to relativistic quantum chemistry par Dyall,, Kenneth G. Publication : [S.l.] Oxford University Press, USA 2007 . 544 p. , This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity. 24 cm. Date : 2007 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Introduction to symmetry and group theory for chemists / par Lesk, Arthur M. Publication : Dordrecht ; | Boston : Kluwer Academic Publishers, 2004 . vii, 122 p. : , Includes index. 25 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Molecular physics and elements of quantum chemistry introduction to experiments and theory par Haken,, Hermann. Publication : [S.l.] Springer 2008 . 595 p. , This textbook introduces the molecular and quantum chemistry needed to understand the physical properties of molecules and their chemical bonds. It follows the authors' earlier textbook "The Physics of Atoms and Quanta" and presents both experimental and theoretical fundamentals for students in physics and physical and theoretical chemistry. The new edition treats new developments in areas such as high-resolution two-photon spectroscopy, ultrashort pulse spectroscopy, photoelectron spectroscopy, optical investigation of single molecules in condensed phase, electroluminescence, and light-emitting diodes. 25 cm. Date : 2008 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Molecular quantum mechanics / par Atkins,, Peter W. Publication : [S.l.] : Oxford University Press, 2004 . 588 p. ; , BrochØ. 25 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Quantum chemistry, third edition par Lowe,, John P. Publication : [S.l.] Academic Press 2005 . 728 p. , Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. * Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems * Provides thorough treatment of the simple systems basic to this subject * Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry * Treats MO theory from simple Huckel through ab intio methods in current use * Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules * Presents group theory in a context of MO applications * Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions develops MO theory of periodic systems, with applications to organic polymers. 27 cm. Date : 2005 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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