Browse "EEW-Journal Papers(저널논문)" by Subject DENSITY-FUNCTIONAL THEORY
Showing results 25 to 33 of 33
| Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy Kwac, K; Lee, C; Jung, Yousung; Han, J; Kwak, K; Zheng, JR; Fayer, MD; et al, JOURNAL OF CHEMICAL PHYSICS, v.125, no.24, 2006-12 |
| Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method Jung, Yousung; Lochan, RC; Dutoi, AD; Head-Gordon, M, JOURNAL OF CHEMICAL PHYSICS, v.121, no.20, pp.9793 - 9802, 2004-11 |
| Skeletal Octahedral Nanoframe with Cartesian Coordinates via Geometrically Precise Nanoscale Phase Segregation in a Pt@Ni Core-Shell Nanocrystal Oh, Aram; Baik, Hionsuck; Choi, Dong Shin; Cheon, Jae Yeong; Kim, Byeongyoon; Kim, Hee-Jin; Kwon, Seong Jung; et al, ACS NANO, v.9, no.3, pp.2856 - 2867, 2015-03 |
| Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections Campuzano, Iain; Bush, Matthew F.; Robinson, Carol V.; Beaumont, Claire; Richardson, Keith; Kim, Hyungjun; Kim, Hugh I., ANALYTICAL CHEMISTRY, v.84, no.2, pp.1026 - 1033, 2012-01 |
| Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment Jang, SS; Jang, YH; Kim, Yong-Hoon; Goddard, WA; Flood, AH; Laursen, BW; Tseng, HR; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.5, pp.1563 - 1575, 2005-02 |
| Studies on Catalytic Activity of Hydrogen Peroxide Generation according to Au Shell Thickness of Pd/Au Nanocubes Kim, Inho; Seo, Myung-gi; Choi, Changhyeok; Kim, Jin Soo; Jung, Euiyoung; Hang, Geun-Ho; Lee, Jae-Chul; et al, ACS APPLIED MATERIALS & INTERFACES, v.10, no.44, pp.38109 - 38116, 2018-11 |
| The Role of Adsorbed CN and CI on an Au Electrode for Electrochemical CO2 Reduction Cho, Minhyung; Song, Jun Tae; Back, Seoin; Jung, Yousung; Oh, Jihun, ACS CATALYSIS, v.8, no.2, pp.1178 - 1185, 2018-02 |
| Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface Jeon, Keonghee; Lee, Nara; Bae, Sungjun; Goddard, William A.; Kim, Hyung-Jun; Lee, Woo-Jin, JOURNAL OF PHYSICAL CHEMISTRY A, v.119, no.22, pp.5714 - 5722, 2015-06 |
| Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules Joo, Jaeyong; Kim, Hyungjun; Han, Sang Soo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.15, no.43, pp.18822 - 18826, 2013 |
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