Foundations of Crystallography

 

Acta Cryst. (2003). A59, 437-451  [ doi:10.1107/S0108767303012789 ]

Charge-density analysis of YBa₂Cu₃O_6.98. Comparison of theoretical and experimental results

T. Lippmann, P. Blaha, N. H. Andersen, H. F. Poulsen, T. Wolf, J. R. Schneider and K.-H. Schwarz

Synopsis: Experimental charge density of YBa₂Cu₃O_6.98 from high-energy synchrotron-radiation data and theoretical charge density from LAPW calculations were derived, analysed and compared.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 452-458  [ doi:10.1107/S0108767303012972 ]

An integer programming approach to the phase problem for centrosymmetric structures

A. Vaia and N. V. Sahinidis

Synopsis: An integer programming formulation and a direct method for the phase problem are developed for centrosymmetric structures. This approach solves the phase problem entirely in reciprocal space.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 459-469  [ doi:10.1107/S010876730301434X ]

The maximum-entropy method in superspace

S. van Smaalen, L. Palatinus and M. Schneider

Synopsis: The maximum-entropy method (MEM) for the analysis of the electron densities of periodic and aperiodic crystals is critically evaluated. It is shown that the MEM in superspace provides a model-independent reconstruction of the shapes of the modulation functions of incommensurate crystals.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 470-480  [ doi:10.1107/S0108767303014417 ]

Accurate triplet phase determination in non-perfect crystals - a general phasing procedure

S. L. Morelhão

Synopsis: A general equation for fitting interference profiles of three-beam X-ray diffraction is proposed. Phasing procedures for determing the invariant triplet phases in perfect and non-perfect crystals are shown.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 481-486  [ doi:10.1107/S0108767303015381 ]

Application of the `lamellar crystal' approach to study X-ray interbranch scattering by a bent crystal

M. B. Shevchenko

Synopsis: Using the lamellar crystal approach, the fundamental set of the differential equations is derived to study interbranch scattering within the new representation called the eikonal representation. It is shown that, in the case of strong bending, an interbranch multiple process may be considered as a resonance one.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 487-494  [ doi:10.1107/S0108767303016830 ]

Automatic model building based on flexible fragment formalism. The case of high-resolution protein structures

F. Pavelcik

Synopsis: Model building based on spherical harmonics-Bessel expansion of the electron density and fast rotation function was developed. A polyalanine chain is built with a high accuracy at resolutions 1.2-2.1  Å using six flexible peptides.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 495-505  [ doi:10.1107/S0108767303016866 ]

Structure and bonding in -copper phthalocyanine by electron diffraction

J. S. Wu and J. C. H. Spence

Synopsis: Bonding in -copper phthalocyanine is studied by quantitative electron diffraction employing the charge-cloud model. A method is proposed to calculate the scattering factors for partially charged ions.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 506-512  [ doi:10.1107/S0108767303016957 ]

On the autocorrelation functions of right cylindrical particles

S. Ciccariello

Synopsis: The autocorrelation function of a finite cylindrical particle is expressed as an integral transform of the autocorrelation function of the cylinder right section. The integral transform is inverted to express the second function in terms of the first.

Online 29 August 2003

 

Acta Cryst. (2003). A59, 513-514  [ doi:10.1107/S010876730301300X ]

High-resolution electron microscopy

Online 29 August 2003

 

Acta Cryst. (2003). A59, 514  [ doi:10.1107/S0108767303004719 ]

The physics of ferroelectric and antiferroelectric liquid crystals

Online 29 August 2003

 

Acta Cryst. (2003). A59, 514  [ doi:10.1107/S0108767303018609 ]

Outline of crystallography for biologists

Online 29 August 2003