Structure and bonding energy calculations of nitrosyl, thionitrosyl and selenonitrosyl complexes [(PNP)Ir(NX)]+ (X=O, S, Se): A DFT study

Polyhedron ◽  
2014 ◽  
Vol 68 ◽  
pp. 87-93 ◽  
Author(s):  
Krishna K. Pandey ◽  
Pankaj Patidar
Keyword(s):  
Bonding Energy ◽  
Dft Study ◽  
Energy Calculations ◽  
Structure And Bonding

Crystal structure, DFT study, hirshfeld surface and PIXEL energy calculations of benzimidazolium and hexadecylaminium hydrogen maleate salts

2017 ◽  
Vol 1136 ◽  
pp. 144-156 ◽  
Author(s):  
R. Padmavathy ◽  
N. Karthikeyan ◽  
D. Sathya ◽  
R. Jagan ◽  
R. Mohan Kumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Energy Calculations

scholarly journals Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Olga A. Gapurenko ◽  
Vladimir Ya. Lee ◽  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin
Keyword(s):  
Theoretical Prediction ◽  
Dft Calculations ◽  
Dft Study ◽  
Group 13 ◽  
Structure And Bonding ◽  
Hybrid Group

Structure and bonding of hybrid group 13/14 pyramidal molecules ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2) were studied by DFT calculations. Six pyramidal structures are suggested for their potential synthetic realization.

A DFT study of cyclopropane adsorption on Pt(111). Electronic structure and bonding

2014 ◽  
Vol 303 ◽  
pp. 324-330 ◽  
Author(s):  
E. Germán ◽  
I. López-Corral ◽  
S. Pirillo ◽  
A. Juan ◽  
G. Brizuela
Keyword(s):  
Electronic Structure ◽  
Dft Study ◽  
Structure And Bonding
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