scholarly journals Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

2017 ◽  
Vol 3 (1) ◽  
Author(s):  
Andrew Shamp ◽  
Eva Zurek
Keyword(s):  
Crystal Structure ◽  
Phase Diagrams ◽  
Structure Prediction ◽  
A Priori ◽  
Main Group ◽  
Crystal Structure Prediction ◽  
Main Group Elements ◽  
Prediction Techniques ◽  
Chemical Formulas

AbstractA priori crystal structure prediction techniques have been used to explore the phase diagrams of hydrides of main group elements under pressure. A number of novel phases with the chemical formulas MHn, n > 1 and M = Li, Na, K, Rb, Cs; MHn, n > 2 and M= Mg, Ca, Sr, Ba; H

scholarly journals From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

2019 ◽  
Author(s):  
Rebecca L. Greenaway ◽  
Valentina Santolini ◽  
Angeles Pulido ◽  
Marc A. Little ◽  
Ben M. Alston ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Chiral Recognition ◽  
Crystal Packing ◽  
A Priori ◽  
Computational Prediction ◽  
Crystal Structure Prediction ◽  
Social Self ◽  
The Social ◽  
Experimental Crystal

<p>We describe the <i>a priori </i>computational prediction and realization of multi-component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self-sorting of a tri-topic aldehyde with both a tri-topic amine and di-topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window-to-window to form two-component capsules. These crystal packing preferences were then observed in experimental crystal structures. <br></p>

The polymorphs of ROY: application of a systematic crystal structure prediction technique

2012 ◽  
Vol 68 (6) ◽  
pp. 677-685 ◽  
Author(s):  
Manolis Vasileiadis ◽  
Andrei V. Kazantsev ◽  
Panagiotis G. Karamertzanis ◽  
Claire S. Adjiman ◽  
Constantinos C. Pantelides
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Search Algorithm ◽  
Lattice Energy ◽  
Relative Energy ◽  
Quantum Mechanical ◽  
Crystal Structure Prediction ◽  
Worst Case ◽  
Prediction Technique ◽  
Prediction Techniques

We investigate the ability of current ab initio crystal structure prediction techniques to identify the polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY because of the red, orange and yellow colours of its polymorphs. We use a methodology combining the generation of a large number of structures based on a computationally inexpensive model using the CrystalPredictor global search algorithm, and the further minimization of the most promising of these structures using the CrystalOptimizer local minimization algorithm which employs an accurate, yet efficiently constructed, model based on isolated-molecule quantum-mechanical calculations. We demonstrate that this approach successfully predicts the seven experimentally resolved structures of ROY as lattice-energy minima, with five of these structures being within the 12 lowest energy structures predicted. Some of the other low-energy structures identified are likely candidates for the still unresolved polymorphs of this molecule. The relative stability of the predicted structures only partially matches that of the experimentally resolved polymorphs. The worst case is that of polymorph ON, whose relative energy with respect to Y is overestimated by 6.65 kJ mol−1. This highlights the need for further developments in the accuracy of the energy calculations.

A priori crystal structure prediction of native celluloses

Biopolymers ◽  
2000 ◽  
Vol 54 (5) ◽  
pp. 342-354 ◽  
Author(s):  
Remco J. Viëtor ◽  
Karim Mazeau ◽  
Miles Lakin ◽  
Serge Pérez
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
A Priori ◽  
Crystal Structure Prediction

scholarly journals From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

2019 ◽  
Author(s):  
Rebecca L. Greenaway ◽  
Valentina Santolini ◽  
Angeles Pulido ◽  
Marc A. Little ◽  
Ben M. Alston ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Chiral Recognition ◽  
Crystal Packing ◽  
A Priori ◽  
Computational Prediction ◽  
Crystal Structure Prediction ◽  
Social Self ◽  
The Social ◽  
Experimental Crystal

<p>We describe the <i>a priori </i>computational prediction and realization of multi-component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self-sorting of a tri-topic aldehyde with both a tri-topic amine and di-topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window-to-window to form two-component capsules. These crystal packing preferences were then observed in experimental crystal structures. <br></p>

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Tetrahedron-tiling method for crystal structure prediction

2017 ◽  
Vol 1 (2) ◽  
Author(s):  
Qi-Jun Hong ◽  
Joseph Yasi ◽  
Axel van de Walle
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Structure Prediction
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