scholarly journals Addressing an instability in unrestricted density functional theory direct dynamics simulations

2018 ◽  
Vol 40 (8) ◽  
pp. 933-936 ◽  
Author(s):  
Shreyas Malpathak ◽  
Xinyou Ma ◽  
William L. Hase
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Direct Dynamics ◽  
Dynamics Simulations

scholarly journals Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions

2018 ◽  
Vol 9 (48) ◽  
pp. 8937-8945 ◽  
Author(s):  
Stephanie R. Hare ◽  
Ang Li ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Dft Calculations ◽  
Transition State ◽  
Density Functional ◽  
Stationary Points ◽  
Functional Theory ◽  
Direct Dynamics ◽  
Dynamics Simulations

A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct 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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