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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 ...
Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
(John Wiley & Sons Inc, 2004-12)
The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two ...
Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN1)dichloridocobalt(II)
(International Union of Crystallography, 2017-05)
Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π-π interactions among these hereroaromatic systems in the stabilization of their ...
Crystal structure of κ-Ag2Mg5
(Academic Press Inc Elsevier Science, 2018-02)
The structure of κ-Ag2Mg5 has been refined based on X-ray powder diffraction measurements (Rwp = 0.083). The compound has been prepared by combining mechanical alloying techniques and thermal treatments. The intermetallic ...
Emergent Geometry of Inhomogeneous Planar Crystals
(American Physical Society, 2018-03)
Uniform triangular crystals are the ground state for particles that interact isotropically in two dimensions. However, when immersed in an external potential, for example, one arising from an electric field, a flow field, ...
Conformational and crystal structure of acyl thiourea compounds: The case of the simple (2,2-dimethyl-propionyl) thiourea derivative
(Elsevier Science, 2020-09-05)
A novel and simple compound from the family of 1-acyl thioureas, namely (2,2-dimethyl-propionyl) thiourea (also named as N-carbamothioyl pivalamide), has been prepared. It has been fully characterized by microelemental ...
A distributed computing method for crystal structure prediction of flexible molecules: An application to N-(2-dimethyl-4,5-dinitrophenyl) acetamide
(American Chemical Society, 2007-12)
In this paper, we describe a new distributed computing framework for crystal structure prediction that is capable of performing crystal structure searches for flexible molecules within any space group and with an arbitrary ...
Heat transport through ion crystals
(IOP Publishing, 2015-12)
We study the thermodynamical properties of crystals of trapped ions which are laser cooled to two different temperatures in two separate regions. We show that these properties strongly depend on the structure of the ion ...
Electrical tuning of refraction in a two-dimensional photonic crystal infilled with a liquid crystal
(Revista Mexicana de Física, 2008)
Electrical tuning of refraction in a two-dimensional photonic crystal infilled with a liquid crystal
(Revista Mexicana de Física, 2008)