Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction

2021 ◽  
Author(s):  
Daniel Tchoń ◽  
David Bowskill ◽  
Isaac Sugden ◽  
Piotr Piotrowski ◽  
Anna Makal
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Prediction ◽  
Luminescence Properties ◽  
Prediction Methods ◽  
Crystal Structure Prediction

New polymorphs of 1,8-diacetylpyrene (2′′AP) exhibit distinct packing-dependent and pressure-dependent luminescence in the solid state and illustrate the usefulness of crystal structure prediction methods.

scholarly journals Report on the sixth blind test of organic crystal structure prediction methods

2016 ◽  
Vol 72 (4) ◽  
pp. 439-459 ◽  
Author(s):  
Anthony M. Reilly ◽  
Richard I. Cooper ◽  
Claire S. Adjiman ◽  
Saswata Bhattacharya ◽  
A. Daniel Boese ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Density Functional ◽  
Organic Crystal ◽  
Drug Candidate ◽  
Prediction Methods ◽  
Chloride Salt ◽  
Crystal Structure Prediction ◽  
Blind Test ◽  
Flexible Molecules

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disorderedZ′ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.

scholarly journals Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

CrystEngComm ◽  
2015 ◽  
Vol 17 (12) ◽  
pp. 2504-2516 ◽  
Author(s):  
Doris E. Braun ◽  
Thomas Gelbrich ◽  
Volker Kahlenberg ◽  
Ulrich J. Griesser
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carbon Tetrachloride ◽  
Structure Prediction ◽  
Experimental Studies ◽  
Close Packing ◽  
Crystal Structure Prediction ◽  
Role Of Solvent

Crystal structure prediction combined with experimental studies unveil the structural and thermodynamic features of three non-solvated forms and a carbon tetrachloride solvate of 4-aminoquinaldine and provide intriguing insights into void structures and the role of solvent inclusion.

scholarly journals Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (53) ◽  
pp. 33781-33787
Author(s):  
Nursultan E. Sagatov ◽  
Aisulu U. Abuova ◽  
Dinara N. Sagatova ◽  
Pavel N. Gavryushkin ◽  
Fatima U. Abuova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Structure Prediction ◽  
Density Functional ◽  
Pressure Range ◽  
Prediction Methods ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
C And N

Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni–X (X = B, C, and N) systems and their structures were determined in the pressure range of 0–400 GPa.

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

2010 ◽  
Vol 132 (8) ◽  
pp. 2564-2566 ◽  
Author(s):  
Elodie Salager ◽  
Graeme M. Day ◽  
Robin S. Stein ◽  
Chris J. Pickard ◽  
Bénédicte Elena ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Solid State Nmr Spectroscopy

scholarly journals Predicting crystal structures of organic compounds

2014 ◽  
Vol 43 (7) ◽  
pp. 2098-2111 ◽  
Author(s):  
Sarah L. Price
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Organic Compounds ◽  
Structure Prediction ◽  
Organic Crystal ◽  
Prediction Methods ◽  
Crystal Structure Prediction

Organic Crystal Structure Prediction methods generate the thermodynamically plausible crystal structures of a molecule. There are often many more such structures than experimentally observed polymorphs.

scholarly journals New potentials for accurate and efficient ab initio crystal structure prediction methods

2018 ◽  
Vol 74 (a2) ◽  
pp. e363-e363
Author(s):  
David Bowskill ◽  
Isaac Sugden ◽  
Christina-Anna Gatsiou ◽  
Claire S. Adjiman ◽  
Constantinos C. Pantelides
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Prediction Methods ◽  
Crystal Structure Prediction
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