X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO

2019 ◽  
Vol 1190 ◽  
pp. 135-143 ◽  
Author(s):  
Nikita М. Baraboshkin ◽  
Victor P. Zelenov ◽  
Alexandr V. Dzyabchenko ◽  
Ivan V. Fedyanin ◽  
Tatyana S. Pivina
Keyword(s):  
Crystal Structure ◽  
Computational Model ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray

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.

New similarity index for crystal structure determination from X-ray powder diagrams

2005 ◽  
Vol 38 (6) ◽  
pp. 861-866 ◽  
Author(s):  
Detlef Walter Maria Hofmann ◽  
Ludmila Kuleshova
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Similarity Index ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structure Solution ◽  
Similarity Indices

A new similarity index for automated comparison of powder diagrams is proposed. In contrast to traditionally used similarity indices, the proposed method is valid in cases of large deviations in the cell constants. The refinement according to this index closes the gap between crystal structure prediction and automated crystal structure determination. The opportunities of the new procedure have been demonstrated by crystal structure solution of un-indexed powder diagrams of some organic pigments (PY111, PR181 and Me-PR170).

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

Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction

2004 ◽  
Vol 126 (22) ◽  
pp. 7071-7081 ◽  
Author(s):  
Maryjane Tremayne ◽  
Leanne Grice ◽  
James C. Pyatt ◽  
Colin C. Seaton ◽  
Benson M. Kariuki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Machine Learning-based Crystal Structure Prediction for X-Ray Microdiffraction

2018 ◽  
Vol 24 (S2) ◽  
pp. 144-145 ◽  
Author(s):  
Yuta Suzuki ◽  
Hideitsu Hino ◽  
Yasuo Takeichi ◽  
Takafumi Hawai ◽  
Masato Kotsugi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray

scholarly journals ROY revisited, again: the eighth solved structure

2018 ◽  
Vol 211 ◽  
pp. 477-491 ◽  
Author(s):  
Melissa Tan ◽  
Alexander G. Shtukenberg ◽  
Shengcai Zhu ◽  
Wenqian Xu ◽  
Eric Dooryhee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Prediction Algorithms

X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.

scholarly journals Crystal structure prediction of organic pigments: quinacridone as an example

2007 ◽  
Vol 40 (1) ◽  
pp. 105-114 ◽  
Author(s):  
N. Panina ◽  
F. J. J. Leusen ◽  
F. F. B. J. Janssen ◽  
P. Verwer ◽  
H. Meekes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Energy Minimization ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structural Database ◽  
Diffraction Patterns ◽  
Experimental Structure

The structures of the α, β and γ polymorphs of quinacridone (Pigment Violet 19) were predicted usingPolymorph Predictorsoftware in combination with X-ray powder diffraction patterns of limited quality. After generation and energy minimization of the possible structures, their powder patterns were compared with the experimental ones. On this basis, candidate structures for the polymorphs were chosen from the list of all structures. Rietveld refinement was used to validate the choice of structures. The predicted structure of the γ polymorph is in accordance with the experimental structure published previously. Three possible structures for the β polymorph are proposed on the basis of X-ray powder patterns comparison. It is shown that the α structure in the Cambridge Structural Database is likely to be in error, and a new α structure is proposed. The present work demonstrates a method to obtain crystal structures of industrially important pigments when only a low-quality X-ray powder diffraction pattern is available.

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