title: Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.
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 deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.
authors.affiliation: Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.
authors.forename: Michihisa
authors.initials: M
authors.lastname: Koyama
authors.forename: Hideyuki
authors.initials: H
authors.lastname: Tsuboi
authors.forename: Akira
authors.initials: A
authors.lastname: Endou
authors.forename: Hiromitsu
authors.initials: H
authors.lastname: Takaba
authors.forename: Momoji
authors.initials: M
authors.lastname: Kubo
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Del Carpio
authors.forename: Akira
authors.initials: A
authors.lastname: Miyamoto
mesh_terms: D002384:Catalysis; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D003201:Computers; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D009569:Nitric Oxide / Q000737:chemistry*
chemical_list: D028581:Lanthanoid Series Elements; D009569:Nitric Oxide; D008094:Lithium