Charge transfer in FeO: A combined molecular-dynamics and ab initio study

2005 ◽  
Vol 123 (22) ◽  
pp. 224712 ◽  
Author(s):  
Sebastien Kerisit ◽  
Kevin M. Rosso
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Ab Initio ◽  
Ab Initio Study

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

Charge transfer effect on Raman shifts of aromatic hydrocarbons with three phenyl rings from ab initio study

2019 ◽  
Vol 150 (7) ◽  
pp. 074306
Author(s):  
Chun-Fang Zhang ◽  
Zhong-Bing Huang ◽  
Xun-Wang Yan ◽  
Hai-Qing Lin
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Aromatic Hydrocarbons ◽  
Transfer Effect ◽  
Ab Initio Study ◽  
Phenyl Rings

An Ab Initio Study of the Ligand Field and Charge-Transfer Transitions of Cr(CN)63-and Mo(CN)63-

2003 ◽  
Vol 125 (13) ◽  
pp. 3694-3695 ◽  
Author(s):  
Marc F. A. Hendrickx ◽  
Vladimir S. Mironov ◽  
Liviu F. Chibotaru ◽  
Arnout Ceulemans
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Ligand Field ◽  
Ab Initio Study ◽  
Charge Transfer Transitions

Ab initio study of charge transfer in low-energy collisions ofSi4+with helium

1997 ◽  
Vol 55 (2) ◽  
pp. 1064-1068 ◽  
Author(s):  
P. C. Stancil ◽  
B. Zygelman ◽  
N. J. Clarke ◽  
D. L. Cooper
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Study
Sign in / Sign up

Export Citation Format

Share Document