Abstract
Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept “combinatorial computational chemistry” has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNOx catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.
Keywords: Cathode of lithium ion secondary battery, combinatorial computational chemistry, deNOx catalyst, density functional theory, Fischer-Tropsch catalyst, lanthanoid complex catalyst
Combinatorial Chemistry & High Throughput Screening
Title: Combinatorial Computational Chemistry Approach for Materials Design:Applications in deNOx Catalysis, Fischer-Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery
Volume: 10 Issue: 2
Author(s): Michihisa Koyama, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio and Akira Miyamoto
Affiliation:
Keywords: Cathode of lithium ion secondary battery, combinatorial computational chemistry, deNOx catalyst, density functional theory, Fischer-Tropsch catalyst, lanthanoid complex catalyst
Abstract: Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept “combinatorial computational chemistry” has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNOx catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.
Export Options
About this article
Cite this article as:
Koyama Michihisa, Tsuboi Hideyuki, Endou Akira, Takaba Hiromitsu, Kubo Momoji, Del Carpio A. Carlos and Miyamoto Akira, Combinatorial Computational Chemistry Approach for Materials Design:Applications in deNOx Catalysis, Fischer-Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery, Combinatorial Chemistry & High Throughput Screening 2007; 10 (2) . https://dx.doi.org/10.2174/138620707779940974
DOI https://dx.doi.org/10.2174/138620707779940974 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers