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Cover illustration: An experimentally derived plot of the Fermi hole mobility function (FHMF) for urea. The FHMF can be interpreted as a potential energy surface for electron transfer. This plot was obtained from a Hartree-Fock wavefunction constrained to fit measured X-ray diffraction structure factors, using the Tonto program. See Jayatilaka & Grimwood [Acta Cryst. (2004), A60, 111-119]. |
Acta Cryst. (2005). A61, 301-313 [ doi:10.1107/S0108767305004496 ]
Synopsis: High-resolution measurement of absolute lattice parameter, strain and composition in single-crystal layers by the zone technique is discussed. The method enables rapid and simultaneous determination of several interplanar spacings for each layer with a potential resolution of a few parts in ten million.
Online 21 April 2005
Acta Cryst. (2005). A61, 314-320 [ doi:10.1107/S0108767305005039 ]
Synopsis: Multitemperature X-ray data for D,L-serine were evaluated using invarioms, which are theoretically derived multipole-model pseudoatoms that remain approximately invariant in an intermolecular transfer. Invariom modeling improves molecular geometry, especially for H atoms and the description of thermal motion.
Online 21 April 2005
Acta Cryst. (2005). A61, 321-324 [ doi:10.1107/S0108767305006203 ]
Synopsis: A scheme for carrying out phase reconstruction from a series of astigmatic diffraction patterns in an electron microscope is presented.
Online 21 April 2005
Acta Cryst. (2005). A61, 325-330 [ doi:10.1107/S0108767305007233 ]
Synopsis: For the transition from the wurtzite to the NaCl type, a new transition path is presented that is based on the deformation of a lonsdaleite configuration into a cubic primitive lattice cP using symmetry Pnma.
Online 21 April 2005
Acta Cryst. (2005). A61, 331-342 [ doi:10.1107/S0108767305007221 ]
Synopsis: All types of homogeneous sphere packing and interpenetrating sphere packings and layers were derived that correspond to point configurations of the 15 trivariant hexagonal lattice complexes. Examples of related crystal structures are given.
Online 21 April 2005
Acta Cryst. (2005). A61, 343-349 [ doi:10.1107/S0108767305009013 ]
Synopsis: The case of imperfect partial structures has been revisited via the method of joint probability distribution functions.
Online 21 April 2005
Acta Cryst. (2005). A61, 350-357 [ doi:10.1107/S0108767305009505 ]
Synopsis: A new 17-atom cluster is proposed and thoroughly discussed and compared with the 33-atom Gummelt cluster. Structure factors for these clusters are calculated with a statistical approach.
Online 21 April 2005
Acta Cryst. (2005). A61, 358-362 [ doi:10.1107/S0108767305009578 ]
16 facesSynopsis: There are 0, 23, 136 and 710 isohedral simple tilings by tiles of <14, 14, 15 and 16 faces, respectively.
Online 21 April 2005
Acta Cryst. (2005). A61, 363-372 [ doi:10.1107/S0108767305009918 ]
Synopsis: The method of prior-derived F constraints is proposed as a new method to reduce artifacts and noise in electron-density maps reconstructed by the maximum-entropy method.
Online 21 April 2005
Acta Cryst. (2005). A61, 373-381 [ doi:10.1107/S010876730501055X ]
Synopsis: Modern X-ray optics can produce a focused synchrotron beam with curvature on a scale comparable to that of an isolated biomolecule or to the lattice spacing of a biomolecular crystal. It is demonstrated that diffraction of phase-curved beams from such systems allows unique and robust phase recovery.
Online 21 April 2005
Acta Cryst. (2005). A61, 382-385 [ doi:10.1107/S010876730500406X ]
Synopsis: Tables of crystallographic properties of the magnetic subperiodic groups are presented.
Online 21 April 2005
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