Exploring Fundamental Properties of Organic Molecule Devices Based on Graphene: Density Functional Theory and Transport Theory

2019 ◽  
pp. 219-229
Author(s):  
Souraya Goumri-Said
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecule ◽  
Transport Theory ◽  
Functional Theory ◽  
Fundamental Properties

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

scholarly journals A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

2021 ◽  
Author(s):  
Martin Axelsson ◽  
Cleber F. N. Marchiori ◽  
Ping Huang ◽  
C. Moyses Araujo ◽  
Haining Tian
Keyword(s):  
Density Functional Theory ◽  
Salicylic Acid ◽  
Hydrogen Production ◽  
Density Functional ◽  
Organic Molecule ◽  
Spectroscopic Methods ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Small Organic Molecule ◽  
Organic Catalyst

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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