Ab Initio Molecular Dynamics Study of the Electronic Structure of Superoxide Radical Anion in Solution

2009 ◽  
Vol 113 (5) ◽  
pp. 800-804 ◽  
Author(s):  
Jicun Li ◽  
Hua Hou ◽  
Baoshan Wang
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Radical Anion ◽  
Superoxide Radical ◽  
Ab Initio Molecular Dynamics ◽  
Superoxide Radical Anion

A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

2009 ◽  
Vol 180 (3) ◽  
pp. 418-426 ◽  
Author(s):  
J. Brandon Keith ◽  
Jacob R. Fennick ◽  
Chad E. Junkermeier ◽  
Daniel R. Nelson ◽  
James P. Lewis
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Intermolecular interactions and proton transfer in the hydrogen halide–superoxide anion complexes

2016 ◽  
Vol 18 (8) ◽  
pp. 6201-6208 ◽  
Author(s):  
Sebastian J. R. Lee ◽  
J. Wayne Mullinax ◽  
Henry F. Schaefer
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Superoxide Anion ◽  
Radical Anion ◽  
Superoxide Radical ◽  
Hydrogen Halide ◽  
Superoxide Radical Anion ◽  
Anion Complexes

We characterize the intermolecular interactions between the halogen halides and the superoxide radical anion with ab initio computations.

Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
E. Tarnow ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos ◽  
M. C. Payne
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Local Density ◽  
Ab Initio Molecular Dynamics ◽  
Local Density Of States ◽  
High Angle ◽  
Surface Information ◽  
Atomic And Electronic Structure ◽  
Translation State

AbstractUsing an ab-initio molecular dynamics approach based on the Car-Parrinello method, the detailed atomic and electronic structure of a high-angle grain boundary in germanium is determined by investigating its energy-translation surface. Information concerning the coordination of the lowest energy configuration, its translation state, volume change, structure factor and local density of states is obtained.

Electronic Structure and Dynamics of Defect in a-Si:H by Ab-Initio Molecular Dynamics

1993 ◽  
Vol 297 ◽  
Author(s):  
N. Orita ◽  
T. Sasaki ◽  
H. Katayama–Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Hydrogenated Amorphous Silicon ◽  
Ab Initio Molecular Dynamics ◽  
Dangling Bond ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous

Electronic structure and dynamics of defects in hydrogenated amorphous silicon (a-Si:H) are investigated based upon ab–initio molecular–dynamics simulations. It is shown that (i) the hydrogen–passivated dangling bond (Si-H), (ii) the positively-ionized three–centered bond (Si– H+–Si), (iii) the negatively–ionized three–coordinated dangling bond (D−) and (iv) the five- coordinated floating bond (F5) are the intrinsic defects in a–Si:H. Based upon the calculated result, we discuss the role of hydrogen and the origin of the photo–induced defect in a-Si:H.

Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study

JETP Letters ◽  
2011 ◽  
Vol 93 (3) ◽  
pp. 129-132 ◽  
Author(s):  
E. M. Smelova ◽  
K. M. Tsysar’ ◽  
D. I. Bazhanov ◽  
A. M. Saletsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Co Nanowires ◽  
Atomic And Electronic Structure
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