Berichte aus Arbeitskreisen der DGK

Nr. 3 (1998)

Ausverkauft – sold out

Titel:

“Predictability of crystal structures of inorganic solids”

(Hünfeld, Oktober 1997)

H. Burzlaff (Herausgeber – editor)

200 Seiten

Inhalt – Table of contents:

1 On Structural Descriptors H. Burzlaff
2 Crystal Structures as Projections W.E. Klee
3 The relationship between chemistry and space group symmetry in inorganic crystals I.D. Brown
4 Concerning Inorganic Crystal Strcuture Types G. Bergerhoff
5 Vorhersage möglicher Kristallstrukturtypen mit Hilfe der kristallographischen Gruppentheorie U. Müller
6 Supergroups of Space Groups and their Application in the prediction of Structural Phase Transitions J.M. Perez-Mato
7 Prediction of Structural Features of Valence Compounds with Anionic Tetrahedron Complexes E. Parthé
8 Prediction of Modular Crystal Structures E. Makovicky
9 Structure Prediction of Compounds in the Solid State using global Optimisation to investigate the Corresponding Energy Landscape. Part I: General aspects M. Jansen
10 Structure Prediction of Compounds in the Solid State using global Optimisation to investigate the Corresponding Energy Landscape. Part I: Examples J.C. Schön
11 Simulating the Crystal Structures and Properties of Ionic Material from Interatomic Potentials J.D. Gale
12 Calculations by the Density Functional Theory K.H. Schwarz
13 V. Urusov
14 Structure predictions by minimization of cohesion energy of partially covalent crystals V. Urusov
15 Computer Simulation of Point Defects in Crystals K. Wright
16 Ab initio calculations as a crystallographic tool B. Winkler