Determination of the contribution of a phonon and a magnetic field to the chemical properties of the hydrogen molecule using the density functional theory approach

2019 ◽  
Vol 560 ◽  
pp. 197-203 ◽  
Author(s):  
S.C. Kenfack ◽  
S. Mounbou ◽  
N. Issofa ◽  
S.I. Fewo ◽  
A.V. Wirngo ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Chemical Properties ◽  
Theory Approach ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach

2019 ◽  
pp. 25-42
Author(s):  
Tadege Belay
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Active Site ◽  
Density Functional ◽  
Aldehyde Oxidase ◽  
Theory Approach ◽  
Functional Formalism ◽  
Functional Theory ◽  
Reported Data

Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when it reacts with aldehyde oxidase. Similarly, the effect of chalcogen replacement on nucleophilic reaction and charge density distribution on the substituted analogs of formaldehyde and their behavior during catalysis has never been studied. Therefore, the research is intended to probe the most tractable substrate that interacts to the reductive half-reaction active site of AO. Therefore, a density functional theory of the B3LYP correlation functional formalism (DFT-B3LYP) methods was used to generate several parameters from the electronic structure calculations. Accordingly, the higher percentage (%) contribution to HOMO and energy barrier (kcal/mol) (0.099, -7.185040E+04) makes formaldehyde as the favored substrate for aldehyde oxidase, compared to thioformaldehyde (-0.245, -2.745113E+05) and selenoformaldehyde (-0.175, -1.529992E+06), respectively. In addition, the transition state structures for the active site bound to formaldehyde (ACT-FA), thioformaldehyde (ACT-THIO FA), and selenoformaldehyde (ACT-SELENO FA), respectively, were confirmed by one imaginary negative frequency (S-1) (-328.44, -430.266, and -624.854).

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.

Density functional theory approach to CO2 adsorption on a spinel mineral: determination of binding coordination

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28607-28611 ◽  
Author(s):  
Hye Sook Moon ◽  
Soonchul Kwon ◽  
Sung Hyun Kwon ◽  
Min Cho ◽  
Jeong Gil Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Theory Approach ◽  
Functional Theory ◽  
P Adsorption ◽  
Adsorption Mechanisms

Adsorption mechanisms of CO2 on MgAl2O4 (100) surface.

Density functional theory of two-dimensional electron–hole complexes

2019 ◽  
Vol 33 (12) ◽  
pp. 1950152
Author(s):  
Alexander A. Vasilchenko
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Electron Hole ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory ◽  
Number Of Particles

The energy of the two-dimensional electron–hole complex has been calculated in the framework of the density functional theory. We show that the energy of a direct two-dimensional exciton, without taking into consideration the exchange–correlation interaction, is very different from the exact value. We find that the number of particles in the indirect electron–hole complexes decreases with increasing interlayer distance in a strong magnetic field.

scholarly journals Determination of the Work Function by the Density Functional Theory

Hyomen Kagaku ◽  
2008 ◽  
Vol 29 (5) ◽  
pp. 321-324
Author(s):  
Koichi KUSAKABE ◽  
Yuichi IKUNO ◽  
Hitose NAGARA
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory
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