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Browsing by Subject ab initio calculation

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Showing results 1 to 4 of 4

Issue Date Title / Author(s) / CitationFile
1995
Reaction dynamics of the four-centered elimination reaction CHO[+]+ H₂ measurement of kinetic energy release and classical trajectory calculation
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2014
Role of intermediate phase for stable cycling of Na7V4(P2O7)(4)PO4 in sodium ion battery

Lim, Soo Yeon; Kim, Heejin; Chung, Jaehoon; Lee, Ji Hoon; Kim, Byung Gon; Choi, Jeon-Jin; Chung, Kyung Yoon; Cho, Woosuk; Kim, Seung-Joo; Goddard, William A., III; Jung, Yousung; Choi, Jang Wook

Proceedings of the National Academy of Sciences of the United States of America, Vol.111 No.2, pp.599-604

DOI
2014
Atom-Level Understanding of the Sodiation Process in Silicon Anode Material

Jung, Sung Chul; Jung, Dae Soo; Choi, Jang Wook; Han, Young-Kyu

Journal of Physical Chemistry Letters, Vol.5 No.7, pp.1283-1288

DOI
2017
Atomistic origins of mechanical amorphization of SiO2 using solid-state 29Si NMR and local electronic structures for SiO2 high pressure phases using ab initio calculation
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1
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