scholarly journals ATOMIC-SCALE DESIGN OF IRON FISCHER-TROPSCH CATALYSTS: A COMBINED COMPUTATIONAL CHEMISTRY, EXPERIMENTAL, AND MICROKINETIC MODELING APPROACH

2005 ◽  
Author(s):  
Manos Mavrikakis ◽  
James A. Dumesic ◽  
Amit A. Gokhale ◽  
Rahul P. Nabar ◽  
Calvin H. Bartholomew ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Atomic Scale ◽  
Microkinetic Modeling ◽  
Fischer Tropsch ◽  
Modeling Approach ◽  
Scale Design

scholarly journals Atomic-Scale Design of Iron Fischer-Tropsch Catalysts: A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

2006 ◽  
Author(s):  
Manos Mavrikakis ◽  
James A. Dumesic ◽  
Amit A. Gokhale ◽  
Rahul P. Nabar ◽  
Calvin H. Bartholomew ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Atomic Scale ◽  
Microkinetic Modeling ◽  
Fischer Tropsch ◽  
Modeling Approach ◽  
Scale Design

Towards atomic-scale design: A theoretical investigation of magnetic nanoparticles and ultrathin films

2008 ◽  
Vol 39 (2) ◽  
pp. 184-189
Author(s):  
S. Dennler ◽  
M.C. Fromen ◽  
M.J. Casanove ◽  
G.M. Pastor ◽  
J. Morillo ◽  
...  
Keyword(s):  
Magnetic Nanoparticles ◽  
Theoretical Investigation ◽  
Ultrathin Films ◽  
Atomic Scale ◽  
Scale Design

Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn–Teller Ions

2013 ◽  
Vol 25 (22) ◽  
pp. 4545-4550 ◽  
Author(s):  
Joshua Young ◽  
James M. Rondinelli
Keyword(s):  
Perovskite Oxides ◽  
Second Order ◽  
Atomic Scale ◽  
Jahn Teller ◽  
Scale Design

Organic Functionalization of Metal Oxide Surfaces: An Atomic Scale Modeling Approach

2013 ◽  
Vol 5 (11) ◽  
pp. 1147-1154 ◽  
Author(s):  
C. Arcangeli ◽  
I. Borriello ◽  
G. Gianese ◽  
M. Celino ◽  
P. Morales
Keyword(s):  
Metal Oxide ◽  
Atomic Scale ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Organic Functionalization ◽  
Modeling Approach ◽  
Scale Modeling

scholarly journals Atomic-scale design of radiation-tolerant nanocomposites

MRS Bulletin ◽  
2010 ◽  
Vol 35 (12) ◽  
pp. 992-998 ◽  
Author(s):  
M. J. Demkowicz ◽  
P. Bellon ◽  
B. D. Wirth
Keyword(s):  
Energy Demand ◽  
Oxide Dispersion Strengthened ◽  
Clean Energy ◽  
Extreme Environment ◽  
Atomic Scale ◽  
Nanostructured Composite ◽  
Improved Performance ◽  
Defect Interactions ◽  
Scale Design ◽  
Radiation Tolerant

Recent work indicates that materials with nanoscale architectures, such as nanolayered Cu-Nb composites and nanoscale oxide dispersion-strengthened steels, are both thermally stable and offer improved performance under irradiation. Current understanding of the atomic-level response of such materials to radiation yields insights into how controlling composition, morphology, and interface-defect interactions may further enable atomic-scale design of radiation-tolerant nanostructured composite materials. With greater understanding of irradiation-assisted degradation mechanisms, this bottom-up design approach may pave the way for creating the extreme environment—tolerant structural materials needed to meet the world's clean energy demand by expanding use of advanced fission and future fusion power.

scholarly journals Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

2019 ◽  
Vol 58 (22) ◽  
pp. 14939-14980 ◽  
Author(s):  
Florian Belviso ◽  
Victor E. P. Claerbout ◽  
Aleix Comas-Vives ◽  
Naresh S. Dalal ◽  
Feng-Ren Fan ◽  
...  
Keyword(s):  
Atomic Scale ◽  
Sensing Applications ◽  
Scale Design
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