Now showing items 1-10 of 6580
Cation mobility and structural changes on the water removal in zeolite-like zinc hexacyanometallates (II)
(Journal of Physics and Chemistry of Solids, 2013-01-16)
On the crystal structures of some nickel hexacyanoferrates II,III
(International Centre for Diffraction, 2013-01-16)
Crystal structure prediction from first principles: The crystal structures of glycine
(Elsevier Science, 2015-04)
Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and ...
Colloidal Photonic Crystal Pigments with Low Angle Dependence
(APPLIED MATERIALS & NTERFACES, 2013-01-16)
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field
(John Wiley & Sons Inc, 2009-10)
This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure ...
Crystal structure of zwitterionic 4-(ammoniomethyl)benzoate: a simple molecule giving rise to a complex supramolecular structure
The asymmetric unit of the title compound, C8H9NO2 H2O consists of an isolated 4-(ammoniomethyl)benzoate zwitterion derived from 4-aminomethylbenzoic acid through the migration of the acidic proton, together with a ...
Crystal structure of 4,4 -(disulfanediyl)dibutanoic acid–4,4 -bipyridine (1/1)
4,40-(Disulfanediyl)dibutanoic acid (dtba) and 4,40-bipyridine (4,40-bpy) crystallize in an 1:1 ratio, leading to the title co-crystal with composition C8H14O4S2 C10H8N2. A distinctive feature of the crystal structure ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
A FAMILY OF NEW COMPOUNDS DERIVED FROM CHALCOPYRITE. COMMON PATTERNS IN THEIR ELECTRONIC AND CRYSTAL STRUCTURES
(Sociedad Chilena de Química, 2001)
Porous hexacyanocobaltates(III): Role of the metal on the framework properties