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Structural Analysis of Species in NbCI5-EMIC Room-Temperature Molten Salt with Raman Spectroscopic Measurement and Ab Initio Molecular Orbital Calculation
Koura. Nobuyuki, Matsuzawa. Hidenori, Kato. Tomoki, Idemoto. Yasushi, Matsumoto. Futoshi 한국전기화학회 전기화학회지 6 Pages
한국전기화학회 전기화학회지 2002, Vol.5 No.4 183-188 (6 pages)
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Interplay of the Intramolecular Water Vibrations and Hydrogen Bond in N-Methylacetamide-Water Complexes: Ab Initio Calculation Studies
Kim. Joo-Hee, Cho. Min-Haeng 대한화학회 Bulletin of the Korean Chemical Society 8 Pages
대한화학회 Bulletin of the Korean Chemical Society 2003, Vol.24 No.8 1061-1068 (8 pages)
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NiSi에의 Co 치환에 대한 ab-initio 계산
김영철, 서화일, Kim. Yeong-Cheol, Seo. Hwa-Il 한국재료학회 한국재료학회지 3 Pages
한국재료학회 한국재료학회지 2007, Vol.17 No.7 358-360 (3 pages)
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Investigation of Indium Diffusion in Strained Silicon by ab initio Calculation
Kim. Young-Kyu, Cho. Bum-Goo, Park. Soon-Yeol, Won. Tae-Young 한국정밀공학회 International journal of precision engineering and manufacturing 4 Pages
한국정밀공학회 International journal of precision engineering and manufacturing 2009, Vol.10 No.1 99-102 (4 pages)
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Geometries and Relative Stabilities of AlN Four-Membered-Ring Compound Isomers: Ab initio Study
Park. Sung-Soo, Lee. Kee-Hag, Suh. Young-Sun, Lee. Chang-Hoon, Luthi. Hans P. 대한화학회 Bulletin of the Korean Chemical Society 4 Pages
대한화학회 Bulletin of the Korean Chemical Society 2002, Vol.23 No.2 241-244 (4 pages)
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DFT Calculation on the Stereochemistry of the Allylic Oxidation. Selenium Dioxide-Mediated Oxidation of an Exocyclic Olefinic Hydrindane Compound
Ra. Choon-Sup, Park. Eun-Mook, Park. Gyoo-Soon 대한화학회 Bulletin of the Korean Chemical Society 4 Pages
대한화학회 Bulletin of the Korean Chemical Society 2008, Vol.29 No.12 2513-2516 (4 pages)
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A Conformational Comparison of 1,2-Bis(phenylthio)-o-carborane, $C_{14}H_{20}B_{10}S_2$, by X-Ray Diffraction Method and Molecular Orbital Calculation
Song. Kyu-Ho, Ko. Jae-Jung, Kang. Sang-Ook, Han. Won-Sik, Kwon. Soon-Nam, Suh. Il-Hwan 한국결정학회 한국결정학회지 6 Pages
한국결정학회 한국결정학회지 2008, Vol.19 No.1 1-6 (6 pages)
Dilithio-o-carborane과 dipenyl disulfide를 반응(反應)하여 a phenyl thiolated o-carborane compound가 얻어 졌으며 X-ray crystallography로 밝혀진 이 compound의 구조(構造)와 ab initio 및 density functional theory로 계산(計算)한 이 compound의 구조문(構造間)에 conformational similarity가 있음을 확인(確認)하였다. -
Stereochemical Course of the Allylic Hydroxylation : Reaction of 1-tert-Butyl-4-alkylidenecyclohexanes with Selenium Dioxide
Park. Gyoo-Soon, Hwang. Jang-Cheol, Jung. Woo-Sik, Ra. Choon-Sup 대한화학회 Bulletin of the Korean Chemical Society 5 Pages
대한화학회 Bulletin of the Korean Chemical Society 2005, Vol.26 No.11 1856-1860 (5 pages)
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Spin-Orbit Density Functional Theory Calculations for TlAt with Relativistic Effective Core Potentials
Choi. Yoon-Jeong, Bae. Cheol-Beom, Lee. Yoon-Sup, Lee. Sang-San 대한화학회 Bulletin of the Korean Chemical Society 3 Pages
대한화학회 Bulletin of the Korean Chemical Society 2003, Vol.24 No.6 728-730 (3 pages)
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제일원리계산을 이용한 리튬이차전지 양극활물질 LiNiO2의 표면 특성에 관한 연구
최희성, 이맹은, Choi. Heesung, Lee. Maeng-Eun 한국전기화학회 전기화학회지 8 Pages
한국전기화학회 전기화학회지 2013, Vol.16 No.3 169-176 (8 pages)
현재 이차전지에서 사용중인 양극활물질은 구조 안정성이 높은 층상구조(Layered Structure)의 리튬 금속 산화물(Solid State Lithium Oxide Compounds)이 주로 사용된다. 최근에는 리튬이차전지의 성능향상을 위해서 음극활물질과 전해질 사이의 계면뿐만 아니라, 양극활물질과 전해질 사이의 계면에 관한 연구가 활발히 진행되고 있으며, 이러한 계면의 연구를 위해서는 음극활물질 뿐만 아니라, 양극활물질의 표면에 관한 연구도 선행적으로 이루어져야 하는 상황이다. 대표적인 리튬금속 산화물질인 니켈산리튬($LiNiO_2$)과... -
Density functional theory study of CH4 and CO2 adsorption by fluorinated graphene
Doh Gyu Hwang, Euigyung Jeong, Seung Geol Lee 한국탄소학회 Carbon Letters 5 Pages
한국탄소학회 Carbon Letters 2016, Vol.20 13 81-85 (5 pages)
Phenomena related to global warming have been of particular interest among researchers, strongly encouraging them to identify various methods of adsorbing contributing gases, such as CH4 and CO2 [1,2]. Many adsorbents have been widely proposed and studied to remove greenhouse gases from the atmosphere and protect the environment [3,4]. Carbon-based materials for adsorption are an intriguing subject owing to their very high specific surface area, low weight, and elasticity [5,6]. Among various... -
Molecular approach to hexagonal and cubic diamond nanocrystals
Mudar Ahmed Abdulsattar 한국탄소학회 Carbon Letters 6 Pages
한국탄소학회 Carbon Letters 2015, Vol.16 No.3 5 192-197 (6 pages)
In the present work, we propose a molecule (C14H14) that can be used as a building block of hexagonal diamond-type crystals and nanocrystals, including wurtzite structures. This molecule and its combined blocks are similar to diamondoid molecules that are used as building blocks of cubic diamond crystals and nanocrystals. The hexagonal part of this molecule is included in the C12 central part of this molecule. This part can be repeated to increase the ratio of hexagonal to cubic diamond and...
