Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Sample

M. Rudin

Localization 1. C.S. Bosch, J.J.H. Ackerman, St. Louis, MO/USA SurfaceCoil Spectroscopy 2. P. Styles, Oxford, UK Rotating Frame Spectroscopyand Spectroscopic Imaging 3. P.A. Bottomley, Schenectady, NY/USA DepthResolved Surface Coil Spectroscopy (Dress) 4. R.J. Ordidge, J.A. Helpern, Detroit, MI/USA Image Guided Volume Selective Spectroscopy: A Comparison of Techniques for In-Vivo 31P NMR Spectroscopy of Human Brain 5. M. Decorps, D. Bourgeois, Grenoble, France Localized Spectroscopy Using Static Magnetic Field Gradients: Comparison of Techniques 6. J.A. den Hollander, P.R. Luyten, Ad J.H. Marien, Best, The Netherlands 1H NMR Spectroscopy and Spectroscopic Imaging of the Human Brain Spectral Editing and Kinetic Measurements 7. H.P. Hetherington, Birmingham, AL/USA Homo- and Heteronuclear Editing in Proton Spectroscopy 8. D. Freeman, R. Hurd, Fremont, CA/USA Metabolite Specific Methods Using Double Quantum Coherence Transfer Spectroscopy 9. B.A. Berkowitz, Research Triangle Park, NC/USA Two-Dimensional Correlated Spectroscopy In-Vivo 10. G. Navon, Tel Aviv, Israel; T. Kushnir, Tel Hashomer, Israel; N. Askenasy, O. Kaplan, Tel Aviv, Israel Two-Dimensional 31P-1H Correlation Spectroscopy in Intact Organs and Their Extracts 11. M. Rudin, A. Sauter, Basel, Switzerland Measurement of Reaction Rates In Vivo Using Magnetization Transfer Techniques.

Sample

Kiyoyuki Terakura, Hisazumi Akai

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

Sample

Boris Imelik, Jacques C. Vedrine

This unique reference critically analyzes the use and application of all major physical methods for determining the structure and behavior of catalysts. Each chapter presents a detailed description of a technique and its theoretical basis, a definition of its field of application, and examples of validity and limitation. Extensive cross referencing between chapters ensures seamless continuity as well as a holistic view of the field. This new edition covers the substantial progress made since its predecessor in characterization of catalysts.

Sample

Norman H. March, Joseph F. Mucci

In this introductory chemical physics textbook, the authors discuss the interactions, bonding, electron density, and experimental techniques of free molecules, and apply spectroscopic methods to determine molecular parameters, dynamics, and chemical reactions.