Electron, Spin and Momentum Densities and Chemical Reactivity

Inhaltsverzeichnis

1. Maximum Entropy Charge Density Studies: Bayesian Viewpoint and Test Applications; P. Roversi, et al. 2. Reliability of Charge Density Distributions Derived by the Maximum Entropy Method; B. Brummerstedt Iversen. 3. Maximum Entropy Reconstruction of Spin Densities Involving Non Uniform Prior; J. Schweizer, et al. 4. Transferability, Adjustability, and Additivity of Fuzzy Electron Density Fragments; P.G. Mezey. 5. Beyond the Local-Density Approximation in Calculations of Compton Profiles; Y. Kubo. 6. Interaction Energy and Density in the Water Dimer. A Quantum Theory of Atoms in Molecules Insight on the Effect of Basis Set Superposition Error Removal; C. Gatti, A. Famulari. 7. Topological Analysis of X-ray Protein Relative Density Maps Utilizing the Eigenvector Following Method; K.E. Edgecombe, et al. 8. The Number of Independent Parameters Defining a Projector: Proof in Matrix Representation, and Resolution of Previously Conflicting Arguments; A.J.A. Soirat, L. Massa. 9. Kinetic Equation, Optical Potential, Tensor Theory and Structure Factor Refinement in High-Energy Electron Diffration; l.-M. Peng. 10. `Compton Microscope Effect'?: Image of Intra-Unit-Cell Atom Theoretically Observed in Compton B(r)-Function; T. Kobayasi. 11. New Light on Electron Correlation in Simple Metals: Inelastic X-Ray Scattering Results vs. Current Theoretical Treament; A. Kaprolat, et al. 12. The Measurement of Spectral Momentum Densities of Solids by Electron Momentum Spectroscopy; M. Vos, E. Weigold. 13. Accurate Structure Factor Determination Using 100 KEV Synchrotron Radiation; T. Lippmann, et al. 14. Charge Density Data from CCD Detectors; A.A. Pinkerton. 15. Recent Studies in Magnetisation Densities; E. Lelièvre-Berna. 16. Magnetisation Densities and Polarised Neutron Diffraction: Optimized Flipping Ratio Measurements; E. Lelièvre-Berna, et al. 17. Concerning the Magnetisation Density in Magnetic Neutron Scattering Experiments; D. Jaytilaka. 18. A Wavefunction for Beryllium from X-Ray Diffraction Data; D. Jayatilaka. 19. Spin Density in Interacting Nitronyl Nitroxide Radicals; Y. Pontillon, et al. 20. Electrostatic Potential of a New Angiotensin II Receptor Antagonist from X-Ray Diffraction and Ab Initio Calculations; R. Soave, et al. 21. Hat Matrix and Leverages in Charge Density Refinemens: Example of Atomic Net Charges Determination in a Natural Zeolite, the Scolecite; S. Kuntzinger, et al. 22. The &bgr; Decay in Anapole Crystal; L. Xiaodong. 23. 3D Reconstruction of Electron Momentum Densities and Occupation Number Densities of Cu and CuA1 Alloys; G. Döring, et al. 24. X-Ray and Neutron Studies of CIS-ENOL Systems at Liquid Helium Temperatures; G.K.H. Madsen, C. Wilson. 25. Effect of Pressure on the Compton Scattering of Metallic Li; G. Oomi, et al. 26. Magnetic Compton Profile in Uranium Chalcogenide Compounds UX(X=Se,Te); F. Itoh, et al.