scholarly journals Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

2019 ◽  
Vol 151 (19) ◽  
pp. 194703 ◽  
Author(s):  
Geng Sun ◽  
Anastassia N. Alexandrova ◽  
Philippe Sautet
Keyword(s):  
Global Optimization ◽  
First Principles

scholarly journals First principles global optimization of metal clusters and nanoalloys

2018 ◽  
Vol 3 (1) ◽  
pp. S100009 ◽  
Author(s):  
Marc Jäger ◽  
Rolf Schäfer ◽  
Roy L. Johnston
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Metal Clusters

Structural evolution of (Au2S)n (n = 1–8) clusters from first principles global optimization

RSC Advances ◽  
2015 ◽  
Vol 5 (77) ◽  
pp. 62543-62550 ◽  
Author(s):  
Yiqun Feng ◽  
Longjiu Cheng
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Structural Evolution

First principles global optimization reveals the structural evolution and novel geometries of (Au2S)n nanoclusters at n = 1–8.

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

2015 ◽  
Vol 17 (3) ◽  
pp. 2078-2087 ◽  
Author(s):  
Guang-Feng Wei ◽  
Cheng Shang ◽  
Zhi-Pan Liu
Keyword(s):  
Global Optimization ◽  
Carbon Nanotube ◽  
First Principles ◽  
Optimization Methods ◽  
Catalytic Performance ◽  
Metal Particles ◽  
Platinum Nanoparticle ◽  
Global Optimization Methods ◽  
Structural Versatility

Confined metal particles show unexpected structural versatility, leading to higher stability and better catalytic performance, as predicted from first-principles-based global optimization methods.

scholarly journals Restructuring and Hydrogen Evolution on Pt Nanoparticle

2015 ◽  
Vol 6 (2) ◽  
pp. 1485-1490 ◽  
Author(s):  
Guang-Feng Wei ◽  
Zhi-Pan Liu
Keyword(s):  
Global Optimization ◽  
Hydrogen Evolution ◽  
First Principles ◽  
Optimization Method ◽  
Global Optimization Method ◽  
Pt Nanoparticle ◽  
Activity Enhancement

Dynamic catalyst structuring and the hydrogen evolution activity enhancement at nanoscale, as predicted by a first principles global optimization method.

scholarly journals Design of ternary alkaline-earth metal Sn(ii) oxides with potential good p-type conductivity

2016 ◽  
Vol 4 (20) ◽  
pp. 4592-4599 ◽  
Author(s):  
Yuwei Li ◽  
David J. Singh ◽  
Mao-Hua Du ◽  
Qiaoling Xu ◽  
Lijun Zhang ◽  
...  
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Type Conductivity ◽  
P Type

Novel ternary alkaline-earth metal Sn(ii) oxides with potential good p-type conductivity are discovered with first-principles global optimization structure searches.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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