General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

2014 ◽  
pp. 25-58 ◽  
Author(s):  
Constantinos C. Pantelides ◽  
Claire S. Adjiman ◽  
Andrei V. Kazantsev
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Organic Molecules ◽  
Computational Algorithms ◽  
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.

Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

2008 ◽  
Vol 129 (23) ◽  
pp. 234105 ◽  
Author(s):  
Chao-Hao Hu ◽  
A. R. Oganov ◽  
Y. M. Wang ◽  
H. Y. Zhou ◽  
A. Lyakhov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Energy Calculations ◽  
Evolutionary Simulations

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

2019 ◽  
Author(s):  
Peng Cui ◽  
David P. McMahon ◽  
Peter Spackman ◽  
Ben M. Alston ◽  
Marc A. Little ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Throughput ◽  
Structure Prediction ◽  
Organic Molecules ◽  
Screening Method ◽  
Molecular Crystals ◽  
Crystal Structure Prediction ◽  
Tetracarboxylic Acid ◽  
Trimesic Acid ◽  
Interconnected Pores

<a></a><a>Organic molecules tend to close pack to form dense structures when they are crystallized from organic solvents. Porous molecular crystals defy this rule: they typically crystallize with lattice solvent in the interconnected pores. However, the design and discovery of such structures is often challenging and time consuming, in part because it is difficult to predict solvent effects on crystallization. Here, we combine crystal structure prediction (CSP) with a high-throughput crystallization screening method to accelerate the discovery of stable hydrogen-bonded frameworks. We exemplify this strategy by finding new phases of two well-studied molecules in a computationally targeted way. Specifically, we find a new porous polymorph of trimesic acid, δ-<b>TMA</b>, that has a guest free hexagonal pore structure, as well as three new solvent-stabilized diamondoid frameworks</a> of adamantane-1,3,5,7-tetracarboxylic acid (<b>ADTA</b>).

Molecular packing groups and ab initio crystal-structure prediction

1999 ◽  
Vol 55 (4) ◽  
pp. 621-627 ◽  
Author(s):  
Daquan Gao ◽  
Donald E. Williams
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Energy Minimization ◽  
Structure Prediction ◽  
Group Symmetry ◽  
Crystal Structure Prediction ◽  
Asymmetric Unit ◽  
Efficient Procedure ◽  
Space Groups ◽  
Independent Molecules

Ab initio crystal structure prediction can proceed by minimization of the packing energy of Z independent molecules per cell, or alternatively by energy minimization taking one molecule as independent and Z-1 molecules as related by assumed space-group symmetry. In the former method, a large number of positional variables must be considered. In the latter method, a large number of space groups must be considered. An alternative, more efficient, procedure is proposed, where it is recognized that values of Z and the number of molecules in the asymmetric unit, Z′, impose restrictions on possible space groups. Examples of application of this method to crystal structure prediction are given.

Ab-initio crystal structure prediction. A case study: NaBH4

2011 ◽  
Vol 184 (7) ◽  
pp. 1622-1630 ◽  
Author(s):  
Riccarda Caputo ◽  
Adem Tekin
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction

Ab initio crystal structure prediction?I. Rigid molecules

2004 ◽  
Vol 26 (3) ◽  
pp. 304-324 ◽  
Author(s):  
Panagiotis G. Karamertzanis ◽  
Constantinos C. Pantelides
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals Development of accurate and efficient ab initio potentials for effective crystal structure prediction

2019 ◽  
Vol 75 (a2) ◽  
pp. e549-e549
Author(s):  
David Bowskill ◽  
Isaac Sugden ◽  
Constantinos Pantelides ◽  
Claire Adjiman
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Ab Initio Potentials
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