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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),

Analytical ultracentrifugation vii. / par Lechner,, Manfred D. Publication : [S.l.] : Springer, 2004 . 161 p. ; , This volume includes 19 contributions to the 13th International Symposium on Analytical Ultracentrifugation which took place at the university of Osnabrþck on March 6th and 7th, 2003. The contributions from leading scientists cover a broad spectrum of topics concerning Technical Methods, Data Analysis, Innovations Polymers, Colloids, Supramolecular Systems Biological and Interaction Systems Hydrodynamics and Modelling Due to the increasing significance of Analytical Ultracentrifugation for both scientific and technical applications, this book will be an essential source of information with respect to recent developments and results related to this important analytical method. 28 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

Damped wave transport and relaxation / par Sharma,, Kal Renganathan. Publication : [S.l.] : Elsevier Science, 2005 . 462 p. ; , Transient problems in transport phenomena have a variety of applications, ranging from drug delivery systems in chemotherapy in bioengineering to heat transfer to surfaces in fluidized bed combustion (FBC) boilers in mechanical engineering. However, the attention given to transient problems is disproportionate with its occurrence in the industry. Damped Wave Transport and Relaxation looks at transient problems in heat, mass and momentum transfer: including non-Fourier effects of conduction and relaxation; non-Fick effects of mass diffusion and relaxation; and non-Newtonian effects of viscous momentum transfer and relaxation. The author also reviews applications to current problems of interest and uses worked examples and illustrations to describe the manifestations of using generalized transport equations. This book is intended for graduate students in transport phenomena and is an ideal reference source for industrial engineers. * Provides a connection with molecular phenomena * Separate sections are devoted to heat, mass and momentum transfer * Includes exercises and examples of applications. 25 cm. Date : 2005 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

Defect and microstructure analysis by diffraction / par Snyder,, Robert L. Publication : [S.l.] : Oxford University Press, USA, 2000 . 808 p. ; , This book reviews the state of the art for determining the real structure of crystals, taking into account the irregularities and defects that work their way into all crystal arrangements. Understanding these defects is crucial for continued progress in developing new materials. 24 cm. Date : 2000 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

Density-functional theory of atoms and molecules / par Parr, Robert G. Publication : [S.l.] : Oxford University Press Inc, 1994 . 352 p. ; , Broché. 23 cm. Date : 1994 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Juridiques, Economiques et de Gestion (1),

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),

Fundamentals of interface and colloid science solid-liquid interfaces Volume II : par Lyklema, J. Publication : [S.l.] Academic Press Inc 1995 . 768 p. 25 cm. Date : 1995 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

Group theory with applications in chemical physics / par Jacobs, P. W. M. Publication : [S.l.] : Cambridge University Press, 2005 . 506 p. ; , Relié. 25 cm. Date : 2005 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

Heat and mass transfer / par Baehr, Hans D. Publication : [S.l.] : Springer-Verlag Berlin and Heidelberg GmbH & Co. K, 2006 . 22 p. ; , Relié. 25 cm. Date : 2006 Disponibilité : Exemplaires disponibles: La bibliothèque des sciences de l'ingénieur (1),

Interfaces in crystalline materials / par Sutton, A.P. Publication : [S.l.] : Oxford University Press, USA, 2007 . 856 p. ; , Aimed at graduate students and researchers, this book provides a comprehensive study of interfaces within and between materials, a central concern to all materials scientists. It is comprised of four parts, covering the structure, thermodynamics, kinetics, and properties of interfaces in crystalline materials. Emphasis throughout is on conceptual foundations through the exposition of simple models and descriptions of key experimental observations. The reader is taken through the foundations to the forefront of current research by two of the leading researchers in the area. Due to high levels of demand for use as a textbook, the original edition-- published in 1995-- has been reprinted and reissued with a less expensive hardcover binding. 24 cm. Date : 2007 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

International tables for crystallography, symmetry relations between space groups.   Publication : [S.l.] : Wiley, 2004 . 744 p. ; , This volume presents a systematic treatment of the maximal subgroups and minimal supergroups of the crystallographic plane groups and space groups. It is an extension of and a supplement to Volume A, Space-group symmetry, in which only basic data for sub- and supergroups are provided. Group-subgroup relations, apart from their theoretical interest, are the basis of a number of important applications in crystallographic research: (1) In solid-state phase transitions there often exists a group-subgroup relation between the symmetry groups of the two phases. According to Landau theory, this is in fact mandatory for displacive (continuous, second-order) phase transitions. Group-subgroup relations are also indispensable in cases where the symmetry groups of the two phases are not directly related but share a common subgroup or supergroup. (2) Group-subgroup relations provide a concise and powerful tool for revealing and elucidating relations between crystal structures. They can thus help to keep up with the ever-increasing amount of crystal-structure data. Their application requires knowledge of the relations of the Wyckoff positions of group-subgroup related structures. (3) Group-subgroup relations are of great importance in the study of twinned crystals, domain structures and domain boundaries. (4) These relations can even help to identify errors in space-group assignment and crystal-structure determination. (5) Subgroups of space groups provide a valuable approach to teaching crystallographic symmetry. Volume A1 consists of three parts: Part 1 presents an introduction to the theory of space groups at various levels and with many examples. It includes a chapter on the mathematical theory of subgroups. Part 2 gives for each plane group and space group a complete listing of all maximal subgroups and minimal supergroups. The treatment includes the generators of each subgroup as well as any necessary changes of the coordinate system. Maximal isomorphic subgroups are given in parameterized form as infinite series because of the infinite number for each group. A special feature of the presentation is graphs that illustrate the group-subgroup relations. Part 3 lists the relations between the Wyckoff positions of every space group and its subgroups. Again, the infinite number of maximal isomorphic subgroups of each space group are covered by parameterized series. These data for Wyckoff positions are presented here for the first time. Audience: The volume is a valuable addition to the library of scientists engaged in crystal-structure determination, crystal physics or crystal chemistry. It is essential for those interested in phase transitions, the systematic compilation of crystal structures, twinning phenomena and related fields of crystallographic research. 31 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),
Molecular light scattering and optical activity / par Barron,, Laurence D. Publication : [S.l.] : Cambridge University Press, 2004 . 443 p. ; , Ranging from the physics of elementary particles to the structure of viruses, the subject matter of this book stresses the importance of optical activity and chirality in modern science and will be of interest to a wide range of scientists. Using classical and quantum methods with a strong emphasis on symmetry principles, the volume develops the theory of varied optical activity and related phenomena from the perspective of molecular scattering of polarized light. First Edition Hb (1983): 0-521-24602-4. 25 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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