Conductivity of carbon-based molecular junctions from ab-initio methods

2014 ◽  
Vol 9 (6) ◽  
pp. 748-759 ◽  
Author(s):  
Xiao-Fei Li ◽  
Yi Luo
Keyword(s):  
Ab Initio ◽  
Molecular Junctions ◽  
Ab Initio Methods ◽  
Carbon Based

scholarly journals Carbon tips for all-carbon single-molecule electronics

Nanoscale ◽  
2014 ◽  
Vol 6 (12) ◽  
pp. 6953-6958 ◽  
Author(s):  
Y. J. Dappe ◽  
C. González ◽  
J. C. Cuevas
Keyword(s):  
Ab Initio ◽  
Molecular Electronics ◽  
Single Molecule ◽  
Carbon Nanostructures ◽  
Molecular Junctions ◽  
Single Molecule Electronics ◽  
Single Molecule Junctions ◽  
Carbon Based

We present anab initiostudy of the use of carbon-based tips as electrodes in single-molecule junctions. We show that carbon tips can be combined with other carbon nanostructures to form all-carbon molecular junctions with molecules like benzene or C60. Results show that the use of carbon tips can lead to conductive molecular junctions and open new perspectives in all-carbon molecular electronics.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods
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