Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature

CrystEngComm ◽  
2014 ◽  
Vol 16 (47) ◽  
pp. 10907-10915 ◽  
Author(s):  
Volker L. Deringer ◽  
Ralf P. Stoffel ◽  
Atsushi Togo ◽  
Bernhard Eck ◽  
Martin Meven ◽  
...  
Keyword(s):  
Ab Initio ◽  
Chemical Nature ◽  
Molecular Crystals

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

scholarly journals Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study

2013 ◽  
Vol 117 (43) ◽  
pp. 11072-11085 ◽  
Author(s):  
Donghyun Lee ◽  
Loren Greenman ◽  
Mohan Sarovar ◽  
K. Birgitta Whaley
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Molecular Aggregation ◽  
Coumarin 343

scholarly journals Use of Precession Electron and X Powder for solution and refinement of materials

2014 ◽  
Vol 70 (a1) ◽  
pp. C927-C927
Author(s):  
Marie Colmont ◽  
Lukas Palatinus ◽  
Marielle Huvé ◽  
Olivier Mentré ◽  
Pascal Roussel
Keyword(s):  
Ab Initio ◽  
Title Compound ◽  
Rietveld Method ◽  
Structural Type ◽  
A Posteriori ◽  
New Materials ◽  
X Ray ◽  
3D Tomography ◽  
System A

This communication will present the case study of ALa5O5(VO4)2 (A= Li, Na, K, Rb), example of the use of a combination of Precession Electron and X-ray Powder Data for the solution and the refinement of new materials. Indeed, an original structural type has been evidenced in the system (A, La, V, O) with A=Li, Na, K, Rb. Attempts to solve the structure ab initio on X-ray powder data were unsuccessful (more particularly because the powder was a mixture of the title compound and of unreacted precursors). The structure was finally solved by charge flipping using Precession Electron Data (3D tomography) on a nanocrystal, enabling a posteriori the good formulation of a pure powder. This powder was then classically refined by Rietveld method showing the correctness of the electron-solved structure. It crystallizes in a monoclinic unit cell with space group C2/m and a=20.2282(14) b=5.8639(4) c=12.6060(9) Å and β=117.64(1)0. The ALa5O5(VO4)2 structure is built of (OLa4) tetrahedral units creating Crenel-like 2D ribbons. These ribbons, surrounded by four isolated VO4 tetrahedra, are creating channels parallel to b axis in which A+ ions are located.

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