| 1 | 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 |
| 2 | 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 |
| 3 | 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 |
| 4 | 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 |
