Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature

2012 ◽  
Vol 86 (4) ◽  
Author(s):  
Sai Duan ◽  
Xin Xu ◽  
Zhong-Qun Tian ◽  
Yi Luo
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Work Function ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Study

scholarly journals The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

2020 ◽  
Vol 44 (22) ◽  
pp. 9377-9381 ◽  
Author(s):  
Andrey A. Kistanov
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Study ◽  
Gas Molecules

Novel γ-PC is a promising reversible material for room-temperature gas sensors.

First-principles study on the stability and work function of low-index surfaces of TiB2

2020 ◽  
Vol 172 ◽  
pp. 109356 ◽  
Author(s):  
Qian Wang ◽  
Changzhi Liu ◽  
Ruijuan Yao ◽  
Hong Zhu ◽  
Xiaomin Liu ◽  
...  
Keyword(s):  
Work Function ◽  
First Principles ◽  
First Principles Study ◽  
The Stability

Molecular Dynamics Study on an Adipokinetic Hormone Peptide in Aqueous Solution

2000 ◽  
Vol 55 (1-2) ◽  
pp. 125-128 ◽  
Author(s):  
Igor Z. Zubrzycki
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Secondary Structure ◽  
Room Temperature ◽  
Dynamics Simulation ◽  
Red Pigment ◽  
Adipokinetic Hormone ◽  
Extended Conformation ◽  
Flying Insects

Lom-AKH-I is a member of the adipokinetic hormone/ red pigment concentrating hormone (AKH / RPCH) family of peptides found in flying insects. A molecular dynamics simulation at room temperature (293 K) in water has been performed to survey the folding path of the Lom-AKH-I peptide in water and to establish the secondary structure of Lom-AKH-I. The obtained results indicate the presence of an undefined extended conformation.

The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

1997 ◽  
Vol 492 ◽  
Author(s):  
Giulia Galli ◽  
Alessandra Catellani ◽  
Francois Gygi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Thermal Treatment ◽  
First Principles ◽  
Surface Geometry ◽  
First Principles Study ◽  
Preparation Conditions ◽  
Surface Reconstructions ◽  
Stm Images

ABSTRACTUsing first principles molecular dynamics, we have studied the reconstructions and thermal properties of the (001) surfaces of cubic SiC. Our calculations show that C-terminated surfaces can have different reconstructions, depending on preparation conditions and thermal treatment, and that the Si-terminated surface geometry can be substantially affected by the presence of stress. Our findings allow us to interpret recent experiments about (001) SiC surfaces, in particular STM images.

scholarly journals Exploring the charge localization and band gap opening of borophene: a first-principles study

Nanoscale ◽  
2018 ◽  
Vol 10 (3) ◽  
pp. 1403-1410 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Kun Zhou ◽  
Narasimalu Srikanth ◽  
Sergey V. Dmitriev ◽  
...  
Keyword(s):  
Work Function ◽  
Band Gap ◽  
First Principles ◽  
Metallic State ◽  
Chemical Functionalization ◽  
Charge Localization ◽  
First Principles Study ◽  
Gap Opening

Borophene shows a robust metallic state against chemical functionalization and the presence of vacancies and exhibits a tunable high-value work-function.

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