scholarly journals Hydration interactions beyond the first solvation shell in aqueous phenolate solution

2020 ◽  
Vol 22 (35) ◽  
pp. 19940-19947
Author(s):  
Roberto Cota ◽  
Ambuj Tiwari ◽  
Bernd Ensing ◽  
Huib J. Bakker ◽  
Sander Woutersen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Solvation Shell ◽  
Water Molecules ◽  
Functional Theory ◽  
Ultrafast Vibrational Spectroscopy ◽  
Dynamics Simulations

We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations.

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...

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

2016 ◽  
Vol 18 (3) ◽  
pp. 2164-2174 ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Giordano Mancini ◽  
Celia Duce ◽  
Maria Rosaria Tiné ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension.

Density-Functional Theory Molecular Dynamics Simulations and Experimental Characterization of a-Al2O3/SiGe Interfaces

2015 ◽  
Vol 7 (47) ◽  
pp. 26275-26283 ◽  
Author(s):  
Evgueni Chagarov ◽  
Kasra Sardashti ◽  
Tobin Kaufman-Osborn ◽  
Shailesh Madisetti ◽  
Serge Oktyabrsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Experimental Characterization ◽  
Functional Theory ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document