Zeitschrift fur Kristallographie - Crystalline Materials
SCIE-ISI SCOPUS (2010,2012-2023)
2194-4946
2196-7105
Đức
Cơ quản chủ quản: Walter de Gruyter GmbH , de Gruyter
Lĩnh vực:
Inorganic ChemistryMaterials Science (miscellaneous)Condensed Matter Physics
Các bài báo tiêu biểu
First principles methods using CASTEPAbstract
The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.
Tập 220 Số 5-6 - Trang 567-570 - 2005
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystalsAbstract
CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.
CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torin... ... hiện toàn bộ
Tập 220 Số 5-6 - Trang 571-573 - 2005
Mathematische Theorie der Regelung nach der Korngestah bei affiner Deformation
Tập 81 Số 1-6 - Trang 285-297 - 1932
Macromolecular phasing with SHELXEAbstract
SHELXE was designed to provide a simple, fast and robust route from substructure sites found by the program SHELXD to an initial electron density map, if possible with an indication as to which heavy-atom enantiomorph is correct. This should be understood as a small contribution to high-throughput structural genomics... hiện toàn bộ
Tập 217 Số 12 - Trang 644-650 - 2002
Refinement of the Fe4Al13 structure and its relationship to the quasihomological homeotypical structuresAbstract
The crystal structure of Fe4 Al13 was refined using single crystal diffractometer data: Pearson symbol mC102, space group C 2/m ; a = 15.492(2) Å, b = 8.078(2) Å, c = 12... ... hiện toàn bộ
Tập 209 Số 6 - Trang 479-487 - 1994
Clinoptilolite: the distribution of potassium atoms and its role in thermal stabilityAbstract
The crystal structure of clinoptilolite has been worked out, based on C2/m , using two crystals from two different localities: one from Kuruma Pass, Japan, a = 17.660(4) Å, b = 17.963(5) Å, c = 7.400(3) Å, β =... ... hiện toàn bộ
Tập 145 Số 3-4 - Trang 216-239 - 1977
The role of OH and H2O in oxide and oxysalt mineralsAbstract
Hydrogen plays an extremely important role in the structure and chemistry of the oxide and oxysalt minerals. The characteristics of this role can be profitably analyzed in a simple and intuitive fashion using bond-valence theory. For any crystal structure, the structural unit may be defined as the strongly bonded p... ... hiện toàn bộ
Tập 201 Số 3-4 - Trang 183-206 - 1992
The Crystal Structure of TlSe, Thallous Thallic or Thallosic Selenide
Tập 101 Số 1-6 - Trang 396-405 - 1939
The crystal structure of the binary iridium-aluminum IrAl2.75 and rhodium-aluminum RhAl2.63 phaseAbstract
The crystal structures of IrAl2.75 (“Ir2 Al5 ”) and RhAl2.63 (“Rh2 Al5 ”) phases have been studied with single crystal methods: space group P 23, IrAl2.75 , a... hiện toàn bộ
Tập 212 Số 6 - Trang 439-444 - 1997