Substituent Effects on Electronic Structures and Peroxidase-Mimicking Activities of Graphyne and Palladium-Doped Graphyne: A Computational Study

2020 ◽  
Vol 124 (18) ◽  
pp. 9917-9923
Author(s):  
Xiaoli Wang ◽  
Xingfa Gao
Keyword(s):  
Electronic Structures ◽  
Computational Study ◽  
Substituent Effects

Solvent and substituent effects on the electronic structures of triazoles: computational study

2011 ◽  
Vol 37 (1) ◽  
pp. 11-17
Author(s):  
Mohamed F. Shibl ◽  
Shabaan A.K. Elroby ◽  
Rifaat H. Hilal
Keyword(s):  
Electronic Structures ◽  
Computational Study ◽  
Substituent Effects

Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

2015 ◽  
Vol 54 (24) ◽  
pp. 12002-12018 ◽  
Author(s):  
Jason England ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Frank Neese ◽  
Mihail Atanasov ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Computational Study

Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study

2019 ◽  
Vol 21 (27) ◽  
pp. 14865-14872 ◽  
Author(s):  
Jing Wang ◽  
Yang Zhao ◽  
Jun Li ◽  
Hai-Cai Huang ◽  
Jing Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Zirconium Oxide ◽  
Computational Study

DFT calculations reveal the electronic structures and ligation-induced superalkali characteristics of superatom–polymeric zirconium oxide clusters.

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

Computational study of substituent effects on the acidity, toxicity and chemical reactivity of bacteriostatic sulfonamides

2018 ◽  
Vol 81 ◽  
pp. 116-124 ◽  
Author(s):  
Catalina Soriano-Correa ◽  
Carolina Barrientos-Salcedo ◽  
Misaela Francisco-Márquez ◽  
C. Ignacio Sainz-Díaz
Keyword(s):  
Computational Study ◽  
Chemical Reactivity ◽  
Substituent Effects

Substituent effects on benzyne electronic structures

2001 ◽  
Vol 14 (9) ◽  
pp. 597-603 ◽  
Author(s):  
William T. G. Johnson ◽  
Christopher J. Cramer
Keyword(s):  
Electronic Structures ◽  
Substituent Effects
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