scholarly journals Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

2013 ◽  
Vol 138 (24) ◽  
pp. 244103 ◽  
Author(s):  
Magnus Schwörer ◽  
Benedikt Breitenfeld ◽  
Philipp Tröster ◽  
Sebastian Bauer ◽  
Konstantin Lorenzen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Polarizable Force Fields ◽  
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...

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
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