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Showing results 1 to 7 of 7

1
Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L

Kim, Yong-Hyun; Sun, YY; Zhang, SB, PHYSICAL REVIEW B, v.79, no.11, 2009-03

2
Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding

Sun, YY; Lee, K; Kim, Yong-Hyun; Zhang, SB, APPLIED PHYSICS LETTERS, v.95, no.3, 2009-07

3
Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

Sun, YY; Lee, K; Wang, L; Kim, Yong-Hyun; Chen, W; Chen, ZF; Zhang, SB, PHYSICAL REVIEW B, v.82, no.7, 2010-08

4
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

Sun, YY; Kim, Yong-Hyun; Lee, K; Zhang, SB, JOURNAL OF CHEMICAL PHYSICS, v.129, no.15, 2008-10

5
Altering the spin state of transition metal centers in metal-organic frameworks by molecular hydrogen adsorption: a first-principles study

Sun, YY; Kim, Yong-Hyun; Lee, K; West, D; Zhang, SB, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.13, no.11, pp.5042 - 5046, 2011-03

6
Effect of spin state on the dihydrogen binding strength to transition metal centers in metal-organic frameworks

Sun, YY; Kim, Yong-Hyun; Zhang, SB, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.42, pp.12606 - 12606, 2007-10

7
Enhanced dihydrogen adsorption in symmetry-lowered metal-porphyrin-containing frameworks

Kim, Yong-Hyun; Sun, YY; Choi, WI; Kang, J; Zhang, SB, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.11, no.48, pp.11400 - 11403, 2009-12

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