| 학회 |
한국공업화학회 |
| 학술대회 |
2019년 가을 (10/30 ~ 11/01, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
23권 2호 |
| 발표분야 |
(화학물질안전·위해성) 위해성 화학물질과 안전관리 |
| 제목 |
Molecular simulation on hazardous chemicals for analysing physical and chemical properites including toxicity |
| 초록 |
Theoretical study can provide extensive information which are based on the understanding the electron population and bonding. This field of study makes it possible to overcome the risk situation of dealing with the dangerous materials. Especially, density functional theory (DFT) study can render valuable information on the molecular level structure, investigating the various properties of molecules, and even toxicity. We performed the extensive calculations on the Novichok candidates and we succeeded in unveiling the dreadful toxicity of Novichok nerve agent. |
| 저자 |
정근홍 |
| 소속 |
육군사관학교 |
| 키워드 |
DFT; Novichok; Toxicity
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| E-Mail |
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