scholarly journals Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11554-11558 ◽  
Author(s):  
Jiabo Le ◽  
Qiyuan Fan ◽  
Laura Perez-Martinez ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Surface Water ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Theoretical Insight ◽  
Insight Into

Density functional theory based molecular dynamics simulations reveal that the specific adsorption of surface water causes a red-shift of the O–H stretching frequency at the Pt–water interface.

Aqueous solutions of binary ionic liquids: insight into structure, dynamics, and interface properties by molecular dynamics simulations and DFT methods

2020 ◽  
Vol 22 (47) ◽  
pp. 27882-27895
Author(s):  
Maryam Heydari Dokoohaki ◽  
Amin Reza Zolghadr ◽  
Mohammad Hadi Ghatee ◽  
Axel Klein
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interface Properties ◽  
Dft Methods ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Insight Into

Molecular dynamics simulations and density functional theory calculations were carried out on the effect of water on the intermolecular interactions in three IL binary mixtures.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

Sign in / Sign up

Export Citation Format

Share Document