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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 ...
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 ...
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 ...
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 ...
Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT‐D Study Using Quantum Espresso
(American Chemical Society, 2013-03-20)
Previously, it was shown that crystal structure prediction based on genetic algorithms (MGAC program) coupled with force field methods could consistently find experimental structures of crystals. However, inaccuracies in ...
Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test
(Wiley Blackwell Publishing, Inc, 2009-02)
We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the ...
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, ...
Raman and infrared investigations of glass and glass-ceramics with composition 2Na2O·1CaO·3SiO2
(Materials Research Society, 1994-01-01)
Precursor glass and glass-ceramics with molar composition 2Na2O·1CaO·3SiO2 are studied by infrared, conventional, and microprobe Raman techniques. The Gaussian deconvoluted Raman spectrum of the glass presents bands at 625 ...