How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH–π and π–π interactions? A comparison to supermolecular calculations for the acetylene–benzene dimer

2007 ◽  
Vol 9 (14) ◽  
pp. 1680-1687 ◽  
Author(s):  
Adem Tekin ◽  
Georg Jansen
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Π Interactions ◽  
The Density Functional Theory ◽  
Benzene Dimer

Theoretical and thermogravimetric study on the thermo-oxidative decomposition of Quinolin-65 as an asphaltene model molecule

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54418-54430 ◽  
Author(s):  
Ismail Badran ◽  
Nashaat N. Nassar ◽  
Nedal N. Marei ◽  
Azfar Hassan
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Thermal Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Oxidative Decomposition ◽  
Thermogravimetric Study ◽  
Model Molecule ◽  
The Density Functional Theory ◽  
Moller Plesset

In this study, the thermal oxidation of an asphaltene model molecule, Quinolin-65, was investigated using the density functional theory (DFT) and the second-order Møller–Plesset (MP2) perturbation theory.

INFLUENCE OF CARBON IN LEAD MATRIX FOR LEAD ACID BATTERY APPLICATION: A DENSITY FUNCTIONAL THEORY APPROACH

2021 ◽  
Author(s):  
KAUSHIK YANAMANDRA ◽  
RAKESH K. BEHERA ◽  
NIKHIL GUPTA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Industrial Applications ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Battery Materials ◽  
The Density Functional Theory ◽  
Lead Acid

Recent research in developing novel lead electrodes composed of carbon and lead composites have shown potential of increasing the ability of lead-acid batteries to store energy in grid scale applications but many technical challenges persist. One challenging obstacle is that influence of carbon on lead matrix in these new battery systems are obscure and the mechanism taking place at the atomic level is difficult to investigate experimentally. However, a better understanding of the working mechanisms of battery materials is crucial for developing new advanced batteries toward industrial applications. In this paper the density functional theory (DFT) calculation are carried out using the Vienna Ab-initio Simulation Package (VASP) with spin-polarized generalized gradient approximation (GGA) functional parametrized by Perdew, Burke, and Enrzerhof (PBE) is used to describe the exchange and correlation energies of the electrons. Herein, a systematic increase in system site with decrease in C concentration was investigated in Pb using DFT. This study provides vital fundamental data on Pb-C structure such as density of states, band structures, defect formation energies.

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