TY - JOUR
T1 - Combinatorial computational chemistry approach for materials design
T2 - Applications in deNOx catalysis, fischer-tropsch synthesis, lanthanoid complex, and lithium ion secondary battery
AU - Koyama, Michihisa
AU - Tsuboi, Hideyuki
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Kubo, Momoji
AU - Del Carpio, Carlos A.
AU - Miyamoto, Akira
PY - 2007/2/1
Y1 - 2007/2/1
N2 - 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.
AB - 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.
KW - Cathode of lithium ion secondary battery
KW - Combinatorial computational chemistry
KW - Density functional theory
KW - Fischer-Tropsch catalyst
KW - Lanthanoid complex catalyst
KW - deNO catalyst
UR - http://www.scopus.com/inward/record.url?scp=33847167130&partnerID=8YFLogxK
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U2 - 10.2174/138620707779940974
DO - 10.2174/138620707779940974
M3 - Review article
C2 - 17305485
AN - SCOPUS:33847167130
VL - 10
SP - 99
EP - 110
JO - Combinatorial Chemistry and High Throughput Screening
JF - Combinatorial Chemistry and High Throughput Screening
SN - 1386-2073
IS - 2
ER -