Deciphering the mechanism of copper-catalyzed N-arylation between aryl halides and nitriles: a DFT study

For (η5-C5Me5)TiCl2(O-2,6-iPr2C6H3)/MAO system, the selectivity of repeated insertion and intramolecular cyclization of 1,7-octadiene were explored in detail by DFT method.

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Electronic, optical and photocatalytic properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb): a DFT study

RSC Advances ◽

10.1039/c5ra13763b ◽

2015 ◽

Vol 5 (108) ◽

pp. 88725-88735 ◽

Cited By ~ 9

Author(s):

Ehsan Zahedi ◽

Mirabbos Hojamberdiev ◽

Maged F. Bekheet

Keyword(s):

Optical Properties ◽

Uv Light ◽

Dft Method ◽

Dft Study ◽

Photocatalytic Properties ◽

Electronic And Optical Properties

This work discloses structural, electronic and optical properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb) using the DFT method. These semiconductors are UV-light-responsive photocatalysts.

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A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02789b ◽

2015 ◽

Vol 17 (7) ◽

pp. 5321-5327 ◽

Cited By ~ 3

Author(s):

Olga Miroshnichenko ◽

Sami Auvinen ◽

Matti Alatalo

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Tio2 Nanoparticles ◽

Structural Properties ◽

Dft Method ◽

Dft Study ◽

Oh Groups ◽

Electronic And Structural Properties

The effects of on-surface OH groups on the properties of small TiO2 particles have been studied with the DFT method. The OH groups affect the geometric and electronic structure of the clusters, resulting in changes in the optical properties.

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Reinvestigation of NDMA formation mechanisms from tertiary amines during chloramination: a DFT study

Environmental Science Water Research & Technology ◽

10.1039/d0ew00098a ◽

2020 ◽

Vol 6 (8) ◽

pp. 2078-2088 ◽

Cited By ~ 1

Author(s):

Shuo Zhang ◽

Yingying Zhou ◽

Yong Dong Liu ◽

Rugang Zhong

Keyword(s):

Dft Method ◽

Dft Study ◽

Formation Mechanisms ◽

Tertiary Amines

N-Nitrosodimethylamine (NDMA) formation mechanisms from tertiary amines during chloramination have been investigated by using the DFT method.

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DFT study of single water molecule adsorption on the (100) and (101) surfaces of KH2PO4

RSC Advances ◽

10.1039/c7ra01454f ◽

2017 ◽

Vol 7 (42) ◽

pp. 26170-26178 ◽

Cited By ~ 9

Author(s):

Lei Zhang ◽

Yulin Wu ◽

Yao Liu ◽

Hui Li

Keyword(s):

Water Molecule ◽

Dft Method ◽

Dft Study ◽

Kdp Crystal ◽

Molecule Adsorption ◽

Single Water Molecule

The adsorption of single water molecule on external surfaces of KDP crystal was theoretically investigated based on DFT method. We would also be grateful if you could change the image to the attached one.

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A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and l-lysine

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05360e ◽

2015 ◽

Vol 17 (12) ◽

pp. 8210-8222 ◽

Cited By ~ 3

Author(s):

C. Solís-Calero ◽

J. Ortega-Castro ◽

A. Hernández-Laguna ◽

J. Frau ◽

F. Muñoz

Keyword(s):

Dft Method ◽

Dft Study ◽

Carboxymethyl Lysine ◽

Surface Comparison

Mechanisms of the generation of CML and CM-PE from the reactions between glyoxal and l-lysine, and glyoxal and phosphatidylethanolamine (PE) were studied using the DFT method.

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