The high-throughput highway to computational materials design
High-throughput computational materials design is an emerging area of materials science.
By combining advanced thermodynamic and electronic-structure methods with intelligent …
By combining advanced thermodynamic and electronic-structure methods with intelligent …
Combinatorial and high-throughput screening of materials libraries: review of state of the art
R Potyrailo, K Rajan, K Stoewe, I Takeuchi… - ACS combinatorial …, 2011 - ACS Publications
Rational materials design based on prior knowledge is attractive because it promises to
avoid time-consuming synthesis and testing of numerous materials candidates. However …
avoid time-consuming synthesis and testing of numerous materials candidates. However …
AFLOW: An automatic framework for high-throughput materials discovery
Recent advances in computational materials science present novel opportunities for
structure discovery and optimization, including uncovering of unsuspected compounds and …
structure discovery and optimization, including uncovering of unsuspected compounds and …
High-throughput electronic band structure calculations: Challenges and tools
W Setyawan, S Curtarolo - Computational materials science, 2010 - Elsevier
The article is devoted to the discussion of the high-throughput approach to band structures
calculations. We present scientific and computational challenges as well as solutions relying …
calculations. We present scientific and computational challenges as well as solutions relying …
Combinatorial approaches as effective tools in the study of phase diagrams and composition–structure–property relationships
JC Zhao - Progress in materials science, 2006 - Elsevier
This article will provide an overview of state-of-the-art combinatorial/high-throughput
methodologies and tools for accelerated materials research and discovery. Combinatorial …
methodologies and tools for accelerated materials research and discovery. Combinatorial …
Combinatorial and high-throughput development of sensing materials: the first 10 years
RA Potyrailo, VM Mirsky - Chemical Reviews, 2008 - ACS Publications
Chemical and biological sensors have found their niche among modern analytical
instruments when real-time determination of the concentration of specific sample …
instruments when real-time determination of the concentration of specific sample …
Phosgene-free approaches to catalytic synthesis of diphenyl carbonate and its intermediates
Diphenyl carbonate (DPC) is considered as a substitution for phosgene to synthesize
polycarbonate resins. Conventional production of DPC involves reactions of phosgene and …
polycarbonate resins. Conventional production of DPC involves reactions of phosgene and …
[HTML][HTML] Design of high-strength refractory complex solid-solution alloys
Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum
are known for higher temperature strength and corrosion resistance. Yet, complex solid …
are known for higher temperature strength and corrosion resistance. Yet, complex solid …
[HTML][HTML] Combinatorial materials synthesis
The pace at which major technological changes take place is often dictated by the rate at
which new materials are discovered, and the timely arrival of new materials has always …
which new materials are discovered, and the timely arrival of new materials has always …
Oxidative carbonylations
B Gabriele, G Salerno, M Costa - Catalytic carbonylation reactions, 2006 - Springer
The basic principles of the oxidative carbonylation reaction together with its synthetic
applications are reviewed. In the first section, an overview of oxidative carbonylation is …
applications are reviewed. In the first section, an overview of oxidative carbonylation is …