Electron, Spin and Momentum Densities and Chemical Reactivity

Maximum Entropy charge density studies: Bayesian viewpoint and test applications.- Reliability of charge density distributions derived by the maximum entropy method.- Maximum entropy reconstruction of spin densities involving non-uniform prior.- Transferability, adjustability, and additivity of fuzzy electron density fragments.- Beyond the local-density approximation in calculations of Compton profiles.- 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.- Topological analysis of X-ray protein relative density maps utilizing the eigenvector following method.- The number of independent parameters defining a projector: proof in matrix representation and resolution of previously conflicting arguments.- Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction.- ‘Compton microscope effect’?: image of intra-unit-cell atom theoretically observed in compton B(r)-function.- New light on electron correlation in simple metals: inelastic X-ray scattering results vs. current theoretical treatment.- The measurement of spectral momentum densities of solids by electron momentum spectroscopy.- Accurate structure factor determination using 100 keV synchrotron radiation.- Charge density data from CCD detectors.- Recent studies in magnetisation densities.- Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements.- Concerning the magnetisation density in magnetic neutron scattering experiments.- A wave function for beryllium from X-ray diffraction data.- Spin density in interacting nitronyl nitroxide radicals.- Electrostatic potential of a new angiotensin II receptor antagonist fromX-ray diffraction and ab initio calculations.- Hat matrix and leverages in charge density refinements: example of atomic net charges determination in a natural zeolite, the scolecite.- The ? decay in anapole crystal.- Three-dimensional reconstruction of electron momentum densities and occupation number densities of Cu and CuAl alloys.- X-ray and neutron studies of cis-enol systems at liquid helium temperatures.- Effect of pressure on the Compton scattering of metallic Li.- Magnetic Compton profile in uranium chalcogenide compounds UX (X=Se, Te).