scholarly journals Plane wave density functional theory studies of the structural and the electronic properties of amino acids attached to graphene oxide via peptide bonding

2015 ◽  
Vol 67 (3) ◽  
pp. 507-511 ◽  
Author(s):  
Byeong June Min ◽  
Hae Kyung Jeong ◽  
ChangWoo Lee
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Graphene Oxide ◽  
Plane Wave ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory

Influence of Doping with Selected Organic Molecules on Magnetic and Electronic Properties of Bare, Surface Terminated and Defect Patterned Ti2C MXene Monolayer

2021 ◽  
Author(s):  
Taylan Gorkan ◽  
Handan Olgar ◽  
Ethem Akturk
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Organic Molecules ◽  
Functional Theory ◽  
Bare Surface

In this study, based on first-principles density functional theory, we examine the interaction between the bare, F-, OH-terminated as well as defect patterned Ti2C and selected neurotransmitter and amino acids...

Tuning the electronic properties of graphene oxide nanoribbons with armchair edges through lithium doping

RSC Advances ◽  
2016 ◽  
Vol 6 (44) ◽  
pp. 38135-38139 ◽  
Author(s):  
Weihua Wang ◽  
Cuilan Zhao ◽  
Peifang Li
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Oxide Nanoribbons ◽  
Lithium Doping ◽  
Armchair Graphene

The electronic properties of armchair graphene oxide nanoribbons doped with lithium atoms at one-edge, centre and both-edge, in comparison with the H-terminated cases are investigated using density functional theory.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density
Sign in / Sign up

Export Citation Format

Share Document