scholarly journals The Structure of the Hydrated Electron. Part 2. A Mixed Quantum/Classical Molecular Dynamics Embedded Cluster Density Functional Theory:  Single−Excitation Configuration Interaction Study

2007 ◽  
Vol 111 (24) ◽  
pp. 5232-5243 ◽  
Author(s):  
Ilya A. Shkrob ◽  
William J. Glover ◽  
Ross E. Larsen ◽  
Benjamin J. Schwartz
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Configuration Interaction ◽  
Density Functional ◽  
Hydrated Electron ◽  
Interaction Study ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Cluster Density

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory

2015 ◽  
Vol 119 (40) ◽  
pp. 12894-12904 ◽  
Author(s):  
Surya V. J. Yuvaraj ◽  
Ravil K. Zhdanov ◽  
Rodion V. Belosludov ◽  
Vladimir R. Belosludov ◽  
Oleg S. Subbotin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Functional Theory ◽  
Classical Molecular Dynamics
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