scholarly journals Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 439 ◽  
Author(s):  
Edward J. Higgins ◽  
Phil J. Hasnip ◽  
Matt I.J. Probert
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Holistic Approach ◽  
Test System ◽  
Magnetic Systems ◽  
Simultaneous Prediction ◽  
Interface Structures ◽  
The Impact ◽  
First Time

We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.

The impact of traditional plants and their secondary metabolites in the discovery of COVID-19 treatment

2020 ◽  
Vol 26 ◽  
Author(s):  
Shabana Bibi ◽  
Ayesha Sarfraz ◽  
Ghazala Mustafa ◽  
Zeeshan Ahmed ◽  
Muhammad Aurang Zeb ◽  
...  
Keyword(s):  
Secondary Metabolites ◽  
Test System ◽  
Chemical Information ◽  
System Type ◽  
The Family ◽  
Comprehensive Search ◽  
Coronavirus Infection ◽  
The Impact ◽  
First Time ◽  
Plant Sources

Background: Coronavirus Disease-2019 belongs to the family of viruses which cause a serious pneumonia along with fever, breathing issues and infection of lungs for the first time in China and later spread worldwide. Objective: Several studies and clinical trials have been conducted to identify potential drugs and vaccines for Coronavirus Disease-2019. The present study listed natural secondary metabolites identified from plant sources with antiviral properties and could be safer and tolerable treatment for Coronavirus Disease-2019. Methods: A comprehensive search on the reported studies was conducted using different search engine such as Google scholar, SciFinder, Sciencedirect, Medline PubMed, and Scopus for the collection of research articles based on plantderived secondary metabolites, herbal extracts, and traditional medicine for coronavirus infections. Results: Status of COVID-19 worldwide and information of important molecular targets involved in COVID-19 is described and through literature search, is highlighted that numerous plant species and their extracts possess antiviral properties and studied with respect to Coronavirus treatments. Chemical information, plant source, test system type with mechanism of action for each secondary metabolite is also mentioned in this review paper. Conclusion: The present review has listed plants that have presented antiviral potential in the previous coronavirus pandemics and their secondary metabolites which could be significant for the development of novel and a safer drug which could prevent and cure coronavirus infection worldwide.

Crystal Structure Prediction of Energetic Materials and a Twisted Arene with Genarris and GAtor

CrystEngComm ◽  
2021 ◽  
Author(s):  
Imanuel Bier ◽  
Dana O'Connor ◽  
Yun-Ting Hsieh ◽  
Wen Wen ◽  
Anna Hiszpanski ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Energetic Materials ◽  
Structure Prediction ◽  
Random Structure ◽  
Crystal Structure Prediction ◽  
Structure Generator

A crystal structure prediction (CSP) workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is applied to the energetic materials 2,4,6-trinitrobenzene-1,3,5-triamine (TATB) and 2,4,6-trinitrobenzene-1,3-diamine (DATB),...

scholarly journals An adaptive genetic algorithm for crystal structure prediction

2013 ◽  
Vol 26 (3) ◽  
pp. 035402 ◽  
Author(s):  
S Q Wu ◽  
M Ji ◽  
C Z Wang ◽  
M C Nguyen ◽  
X Zhao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Adaptive Genetic Algorithm ◽  
Crystal Structure Prediction

Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study

2014 ◽  
Vol 70 (2) ◽  
pp. 112-117 ◽  
Author(s):  
Hua-Di Zhang ◽  
Song-Kuan Zheng ◽  
Xi-Lian Jin ◽  
Shu-Qing Jiang ◽  
Zhi He ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Structure Prediction ◽  
Underlying Mechanism ◽  
Van Der Waals Interactions ◽  
Crystal Structure Prediction ◽  
Space Groups ◽  
Evolutionary Simulation ◽  
First Time ◽  
Novel Structures

In this article, the crystal structure of solid hydrazine under pressure has been extensively investigated usingab initioevolutionary simulation methods. Calculations indicate that hydrazine remains both insulating and stable up to at least 300 GPa at low temperatures. A structure withP21symmetry is found for the first time through theoretical prediction in the pressure range 0–99 GPa and it is consistent with previous experimental results. Two novel structures are also proposed, in the space groupsCcandC2/c, postulated to be stable in the range 99–235 GPa and above 235 GPa, respectively. Below 3.5 GPa,C2 symmetry is found originally, but it becomes unstable after adding the van der Waals interactions. TheP21→Cctransition is first order, with a volume discontinuity of 2.4%, while theCc→C2/ctransition is second order with a continuous volume change. Pressure-induced hydrogen-bond symmetrization occurs at 235 GPa during theCc→C2/ctransition. The underlying mechanism of hydrogen-bond symmetrization has also been investigated by analysis of electron localization functions and vibrational Raman/IR spectra.

scholarly journals Mechanism of Polymorphic Transformations in the Chemical Elements

2014 ◽  
Vol 70 (a1) ◽  
pp. C1536-C1536
Author(s):  
Salah Eddine Boulfelfel ◽  
Daniele Selli ◽  
Stefano Leoni
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Chemical Elements ◽  
Structural Motif ◽  
Random Structure ◽  
Crystal Structure Prediction ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling ◽  
The Impact

The prediction of a crystal structure at given composition and thermodynamic coupling parameters is a major challenge. Powerful methods have boosted progress in this field, recently, and have promoted this are of research into a multidisciplinary one. The capacity of anticipating the outcome of a synthetic effort, or the search for novel materials with distinct, improved properties greatly benefit from numerical methods able to efficiently scan for novel structural motifs. Several techniques based on evolutionary algorithms, metadynamics, random structure prediction, or transition path sampling are contributing important advances in the understanding of polymorphic transformation, and are enriching the catalogue of crystalline matter by surprising novel packings [1]. One of the central aspects to fully unfold the impact of crystal structure prediction is the elucidation of transformation mechanisms, which are productive towards a particular structural motif under experiment-relavant conditions. In the recent dispute on the structural identity of the product of graphite cold compression, the true product was confirmed to be Oganov's M-Carbon by applying transition path sampling [2]. While many carbon polymorphs can exist in principle, kinetic control will typically select a particular mechanism of formation of a distinct carbon. This proves that, while the enumeration of crystal structures is invaluable in discovering novel material with improved properties, and in exploring novel compositions, it is important to associate a mechanism with the formation of a particular structure, for a realistic crystal structure prediction, one that can be turned into a real material. The talk will have a review character, and will touch upon recent results in the filed of the polymorphism of the elements and binary semiconductors [3].

scholarly journals GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

2018 ◽  
Vol 14 (4) ◽  
pp. 2246-2264 ◽  
Author(s):  
Farren Curtis ◽  
Xiayue Li ◽  
Timothy Rose ◽  
Álvaro Vázquez-Mayagoitia ◽  
Saswata Bhattacharya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
First Principles ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction

scholarly journals Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction

2018 ◽  
Vol 211 ◽  
pp. 61-77 ◽  
Author(s):  
Farren Curtis ◽  
Timothy Rose ◽  
Noa Marom
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction

The effects of evolutionary niching are investigated for the crystal structure prediction of 1,3-dibromo-2-chloro-5-fluorobenzene.

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