scholarly journals Atomic scale analysis of the GaP/Si(100) heterointerface byin situreflection anisotropy spectroscopy andab initiodensity functional theory

2014 ◽  
Vol 90 (23) ◽  
Author(s):  
Oliver Supplie ◽  
Sebastian Brückner ◽  
Oleksandr Romanyuk ◽  
Henning Döscher ◽  
Christian Höhn ◽  
...  
Keyword(s):  
Atomic Scale ◽  
Scale Analysis ◽  
Functional Theory

scholarly journals Atomic Scale Analysis of Dopants in CMOS Structures by Atom Probe Tomography

2016 ◽  
Vol 22 (S3) ◽  
pp. 1534-1535
Author(s):  
Isabelle Martin ◽  
Robert Estivill ◽  
Marc Juhel ◽  
Adeline Grenier ◽  
Ty J. Prosa ◽  
...  
Keyword(s):  
Atom Probe Tomography ◽  
Atom Probe ◽  
Atomic Scale ◽  
Scale Analysis

Atomic-scale analysis of early-stage precipitation in Ti(Al,Si)3 alloy

2017 ◽  
Vol 134 ◽  
pp. 244-249 ◽  
Author(s):  
Tongtong Zhang ◽  
Guohua Fan ◽  
Hao Wu ◽  
Xiping Cui ◽  
Meng Huang ◽  
...  
Keyword(s):  
Early Stage ◽  
Atomic Scale ◽  
Scale Analysis

In situ atomic-scale analysis of Rayleigh instability in ultrathin gold nanowires

Nano Research ◽  
2017 ◽  
Vol 11 (2) ◽  
pp. 625-632 ◽  
Author(s):  
Shang Xu ◽  
Peifeng Li ◽  
Yang Lu
Keyword(s):  
Atomic Scale ◽  
Gold Nanowires ◽  
Scale Analysis ◽  
Rayleigh Instability

Atomic-Scale Analysis on the Role of Molybdenum in Iron-Catalyzed Carbon Nanotube Growth

Nano Letters ◽  
2009 ◽  
Vol 9 (11) ◽  
pp. 3810-3815 ◽  
Author(s):  
Hideto Yoshida ◽  
Takuma Shimizu ◽  
Tetsuya Uchiyama ◽  
Hideo Kohno ◽  
Yoshikazu Homma ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Atomic Scale ◽  
Scale Analysis ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth

scholarly journals DFT Studies of Graphene-Functionalised Derivatives of Capecitabine

2017 ◽  
Vol 72 (12) ◽  
pp. 1131-1138 ◽  
Author(s):  
Mehdi Aramideh ◽  
Mahmoud Mirzaei ◽  
Ghadamali Khodarahmi ◽  
Oğuz Gülseren
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Phase System ◽  
Molecular Models ◽  
Functional Theory ◽  
Atomic Properties ◽  
Scale Properties ◽  
Derivatives Of

AbstractCancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.

scholarly journals Atomic scale analysis of grain boundary deuteride growth front in Zircaloy-4

2018 ◽  
Vol 156 ◽  
pp. 42-46 ◽  
Author(s):  
A.J. Breen ◽  
I. Mouton ◽  
W. Lu ◽  
S. Wang ◽  
A. Szczepaniak ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Growth Front ◽  
Atomic Scale ◽  
Scale Analysis
Sign in / Sign up

Export Citation Format

Share Document