Facile synthesis, characterization, and ab‐initio DFT simulations of energy efficient NN ′ dialkyl 1,4 benzene dicarboxamide monomers recovered from PET bottle waste

2020 ◽  
Vol 137 (43) ◽  
pp. 49321
Author(s):  
Meenu Teotia ◽  
Mohit Chauhan ◽  
Aamir Khan ◽  
Rakesh K. Soni
Keyword(s):  
Ab Initio ◽  
Energy Efficient ◽  
Facile Synthesis ◽  
Dft Simulations ◽  
Ab Initio Dft

scholarly journals Formation of intrinsic and silicon defects in MoO3 under varied oxygen partial pressure and temperature conditions: an ab initio DFT investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 53810-53821 ◽  
Author(s):  
D. S. Lambert ◽  
S. T. Murphy ◽  
A. Lennon ◽  
P. A. Burr
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Ab Initio ◽  
Intrinsic Defect ◽  
Preparation Conditions ◽  
Photovoltaic Applications ◽  
Dft Simulations ◽  
Silicon Contamination ◽  
Silicon Defects ◽  
Ab Initio Dft

DFT simulations predict how varied MoO3 preparation conditions could change intrinsic defect concentrations and avoid silicon contamination in photovoltaic applications.

Ab Initio DFT Simulations of Nanostructures

2012 ◽  
pp. 11-17
Author(s):  
Antonio Aliano ◽  
Giancarlo Cicero ◽  
Hossein Nili ◽  
Nicolas G. Green ◽  
Pablo García-Sánchez ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dft Simulations ◽  
Ab Initio Dft

scholarly journals Ab initio DFT study of ideal shear strength of polytypes of silicon carbide

2008 ◽  
Vol 40 (1) ◽  
pp. 2-6 ◽  
Author(s):  
Y. Umeno ◽  
Y. Kinoshita ◽  
T. Kitamura
Keyword(s):  
Silicon Carbide ◽  
Shear Strength ◽  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Dft

Homopairing Possibilities of the DNA Bases Cytosine and Guanine:  An ab Initio DFT Study

2005 ◽  
Vol 109 (46) ◽  
pp. 22045-22052 ◽  
Author(s):  
R. E. A. Kelly ◽  
Y. J. Lee ◽  
L. N. Kantorovich
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Dft Study ◽  
Ab Initio Dft

Experimental deduction of In/Si(111) 2D phase diagram and ab initio DFT modeling of 2√3 phase

2009 ◽  
Vol 256 (2) ◽  
pp. 348-352 ◽  
Author(s):  
K. Jithesh ◽  
Govind ◽  
U.V. Waghmare ◽  
S.M. Shivaprasad
Keyword(s):  
Phase Diagram ◽  
Ab Initio ◽  
Dft Modeling ◽  
Ab Initio Dft

Zinc based chalcogenides ZnMn2X4 (X = S, Se, Te) as promising spintronic and sustainable energy materials: Ab-initio DFT investigations

2020 ◽  
pp. 157198
Author(s):  
N.A. Noor ◽  
M. Rashid ◽  
Ghulam M. Mustafa ◽  
Asif Mahmood ◽  
Waheed Al-Masry ◽  
...  
Keyword(s):  
Ab Initio ◽  
Sustainable Energy ◽  
Energy Materials ◽  
Ab Initio Dft
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