Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach

2011 ◽  
Vol 115 (30) ◽  
pp. 14707-14717 ◽  
Author(s):  
Karen Johnston ◽  
Vagelis Harmandaris
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Classical Molecular Dynamics

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

Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

2009 ◽  
Vol 130 (21) ◽  
pp. 215104 ◽  
Author(s):  
P. Benjamin Woiczikowski ◽  
Tomáš Kubař ◽  
Rafael Gutiérrez ◽  
Rodrigo A. Caetano ◽  
Gianaurelio Cuniberti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Hole Transfer ◽  
Classical Molecular Dynamics
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