scholarly journals Pressure-induced phase transformation in β-eucryptite: An X-ray diffraction and density functional theory study

2016 ◽  
Vol 122 ◽  
pp. 64-67 ◽  
Author(s):  
Yachao Chen ◽  
Sukriti Manna ◽  
Badri Narayanan ◽  
Zhongwu Wang ◽  
Ivar E. Reimanis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Transformation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

N-Methyl-N-phenylaminomethyl 2-naphthyl ketone: an X-ray diffraction and density functional theory study

2008 ◽  
Vol 64 (3) ◽  
pp. o155-o158 ◽  
Author(s):  
Hasan Karabıyık ◽  
Sevnur Keskin ◽  
Muhittin Aygün ◽  
Nergis Arsu ◽  
Orhan Büyükgüngör
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Probing the Li Insertion Mechanism of ZnFe2O4 in Li-Ion Batteries: A Combined X-Ray Diffraction, Extended X-Ray Absorption Fine Structure, and Density Functional Theory Study

2017 ◽  
Vol 29 (10) ◽  
pp. 4282-4292 ◽  
Author(s):  
Yiman Zhang ◽  
Christopher J. Pelliccione ◽  
Alexander B. Brady ◽  
Haoyue Guo ◽  
Paul F. Smith ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Li Ion Batteries ◽  
Density Functional Theory Study ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Insertion Mechanism ◽  
Li Ion ◽  
X Ray Absorption

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

scholarly journals Hard x-ray photoemission and density functional theory study of the internal electric field in SrTiO3/LaAlO3oxide heterostructures

2013 ◽  
Vol 87 (8) ◽  
Author(s):  
E. Slooten ◽  
Zhicheng Zhong ◽  
H. J. A. Molegraaf ◽  
P. D. Eerkes ◽  
S. de Jong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Internal Electric Field ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
X Ray

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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