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DOE OSTI · 22499124

Recent computational chemistry

Abstract

Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced.

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Onishi, Taku. 2015-12-31. Recent computational chemistry. https://doi.org/10.1063/1.4938810

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36 MATERIALS SCIENCE↗