Browse "CH-Journal Papers(저널논문)" by Subject Density functional theory
Showing results 1 to 13 of 13
| Adsorption and desorption of tyrosine kinase inhibitor erlotinib on gold nanoparticles Anh Thu Ngoc Lam; Yoon, Jinha; Ganbold, Erdene-Ochir; Singh, Dheeraj K.; Kim, Doseok; Cho, Kwang-Hwi; Son, Sang Jun; et al, JOURNAL OF COLLOID AND INTERFACE SCIENCE, v.425, pp.96 - 101, 2014-07 |
| Computational analysis of the contributions to the piezoelectric coefficient e(33) in ZnO nanowires: first-principles calculations Kim, Seong Min; Kim, Tae Yun; Lee, Jung-Hoon; Kim, Sang-Woo; Ha, Jaewook; Kim, Jin-Baek, JOURNAL OF COMPUTATIONAL ELECTRONICS, v.13, no.4, pp.983 - 988, 2014-12 |
| Coverage dependence of glycine adsorption on the Ge(100)-2 x 1 surface Kachian, JS; Jung, S; Kim, Sehun; Bent, SF, SURFACE SCIENCE, v.605, no.7-8, pp.760 - 769, 2011-04 |
| Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase Hong, Kiryong; Kim, Tae Kyu, JOURNAL OF THE KOREAN CHEMICAL SOCIETY-DAEHAN HWAHAK HOE JEE, v.56, no.1, pp.14 - 19, 2012-02 |
| Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers Vickman, Alison E.; Ashley, Daniel C.; Baik, Mu-Hyun; Pohl, Nicola L. B., JOURNAL OF MOLECULAR MODELING, v.23, no.7, 2017-07 |
Feature of Exact Exchange Kohn-Sham Orbitals with Krieger-Li-Iafrate Approximation Kim, Jaewook; Hong, Kwangwoo; Choi, Sunghwan; Kim, Woo Youn, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.36, no.3, pp.998 - 1007, 2015-03 |
| First hyperpolarizability orientation in asymmetric pyrrole-based polyene chromophores Kwon, O-Pil; Jazbinsek, Mojca; Seo, Jung-In; Kim, Pil-Joo; Choi, Eun-Young; Lee, Yoon Sup; Guenter, Peter, DYES AND PIGMENTS, v.85, no.3, pp.162 - 170, 2010-05 |
| Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin-orbit coupling Moon, Jiwon; Kim, Tae Kyu; Kim, Joonghan, THEORETICAL CHEMISTRY ACCOUNTS, v.135, no.5, 2016-04 |
| Intramolecular Ion-Molecule Reactions within Ti+(CH3COCH3)n Heteroclusters: Oxidation Pathway via C=O Bond Activation Koo, Young-Mi; Hong, Kiryong; Kim, Tae Kyu; Jung, Kwang-Woo, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.31, no.4, pp.953 - 958, 2010-04 |
| Low Li(+) binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries Park, Min-Hee; Lee, Yoon-Sup; Lee, Ho-Chun; Han, Young-Kyu, JOURNAL OF POWER SOURCES, v.196, no.11, pp.5109 - 5114, 2011-06 |
| Resonance Raman spectroscopic study of the interaction between Co(II)rrinoids and the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri Park, Kiyoung; Mera, Paola E.; Escalante-Semerena, Jorge C.; Brunold, Thomas C., JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, v.21, no.5-6, pp.669 - 681, 2016-09 |
| Spectroscopically validated density functional theory studies of the B-12 cofactors and their interactions with enzyme active sites Brunold, Thomas C.; Conrad, Karen S.; Liptak, Matthew D.; Park, Kiyoung, COORDINATION CHEMISTRY REVIEWS, v.253, no.5-6, pp.779 - 794, 2009-03 |
| Spin-orbit Effects on the Structure of Haloiodomethane Cations CH2XI+ (X=F, Cl, Br, and I) Kim, Hyoseok; Park, Young Choon; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp.775 - 782, 2014-03 |
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