Computational Molecular and Material Design

Satoshi YOKOJIMAa, Qi GAOb, Takao KOBAYASHIb and Shinichiro NAKAMURAa, b*

aThe KAITEKI Institute, Inc.
Mitsubishi Chemical Holdings Building, 14-1, Shiba 4-chome, Minato-ku, Tokyo 108-0014, Japan
bMitsubishi Chemical Group Science and Technology Research Center, Inc.
1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

(Received: August 6, 2009; Accepted for publication: September 8, 2009)

Dedicated to the late Prof. Kazuhide MORI.

We here show some examples of our approaches to molecular design using computational science. Firstly, we explain the conical intersection (CI), which plays an important role in nonadiabatic transitions in photophysical and photochemical processes. Next, we show some of our researches on photochromic molecules, diarylethenes; non-destructive readout by infrared spectroscopy, electrochromism, and its reactions in polymers. Finally, we discuss the computation of NMR chemical shifts of large bio-molecules using the FMO method, which is targeted for drug design.

Keywords: Nonadiabatic transition, Conical intersection, Photochromism, Diarylethene, FMO method, Chemical shift

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