Browse "CH-Journal Papers(저널논문)" by Subject density functional theory
Showing results 7 to 24 of 24
| Effects of nonmagnetic impurities on the spin transport property of a graphene nanoribbon device Park, Joonho; Yang, Heok; Park, K. -S.; Lee, Eok-Kyun, JOURNAL OF CHEMICAL PHYSICS, v.130, no.21, 2009-06 |
| Energies and structures of isomers of Cl2O2 calculated by density functional methods Han, YK; Kim, KH; Lee, Yoon Sup; Baeck, KK, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, v.431, no.1-2, pp.185 - 189, 1998-04 |
| How a [Co-IV - O](2+) Fragment Oxidizes Water: Involvement of a Biradicaloid [Co-II-(center dot O center dot)](2+) Species in Forming the O-O Bond Crandell, Douglas W.; Ghosh, Soumya; Berlinguette, Curtis P.; Baik, Mu-Hyun, CHEMSUSCHEM, v.8, no.5, pp.844 - 852, 2015-03 |
| Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations Lim, Jaechang; Choi, Sunghwan; Kang, Sungwoo; Kim, Jaewook; Hong, Kwangwoo; Kim, Woo Youn, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.19, pp.1397 - 1403, 2016-10 |
| Influence of phenolic hydroxyl groups on second-order optical nonlinearity at an example of 2,4-and 3,4-dihydroxyl hydrazone isomorphic crystals Kwon, O-Pil; Jazbinsek, Mojca; Seo, Jung-In; Choi, Eun-Young; Yun, Hoseop; Brunner, Fabian D. J.; Lee, Yoon Sup; et al, JOURNAL OF CHEMICAL PHYSICS, v.130, no.13, 2009-04 |
| Modeling nuclear resonance vibrational spectroscopic data of binuclear nonheme iron enzymes using density functional theory Park, Kiyoung; Solomon, Edward I., CANADIAN JOURNAL OF CHEMISTRY, v.92, no.10, pp.975 - 978, 2014-10 |
| On the achievement of high fidelity and scalability for large-scale diagonalizations in grid-based DFT simulations Choi, Sunghwan; Kim, Woo Youn; Yeom, Min Sun; Ryu, Hoon, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.118, no.16, 2018-08 |
| Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid Choi, Sunghwan; Kwon, Oh Kyoung; Kim, Jaewook; Kim, Woo Youn, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.37, no.24, pp.2193 - 2201, 2016-09 |
| Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study Paranthaman, Selvarengan; Moon, Jiwon; Hong, Kiryong; Kim, Jeongho; Kim, Dong Eon; Kim, Joonghan; Kim, Tae Kyu, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.7, pp.547 - 554, 2016-04 |
| Spin-orbit density functional theory calculations for (X = F, Cl, Br and I) molecules Cho, WK; Choi, YJ; Lee, Yoon Sup, MOLECULAR PHYSICS, v.103, no.15-16, pp.2117 - 2122, 2005-08 |
| Spin-orbit density functional theory calculations for TlAt with relativistic effective core potentials Choi, YJ; Bae, C; Lee, Yoon Sup; Leet, S, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.24, no.6, pp.728 - 730, 2003-06 |
| Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations Kim, Jaewook; Kang, Sungwoo; Lim, Jaechang; Kim, Woo Youn, ACS APPLIED MATERIALS & INTERFACES, v.11, no.3, pp.2677 - 2683, 2019-01 |
| Switching Chemoselectivity Based on the Ring Size: How to Make Ring-Fused Indoles Using Transition-Metal-Mediated Cross-Coupling Kim, Jang-Yeop; Lee, Woojong; Kang, Hyung-Joon; Jeon, Tae-Hong; Baik, Mu-Hyun; Cho, Cheon-Gyu, ACS CATALYSIS, v.11, no.20, pp.12821 - 12832, 2021-10 |
| The Mechanism of Copper-Catalyzed Trifunctionalization of Terminal Allenes Kim, Hong Ki; Mane, Manoj, V; Montgomery, John; Baik, Mu-Hyun, CHEMISTRY-A EUROPEAN JOURNAL, v.25, no.40, pp.9456 - 9463, 2019-07 |
| The Mechanism of O?O Bond Formation in Tanaka's Water Oxidation Catalyst Ghosh, Soumya; Baik, Mu-Hyun, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.51, no.5, pp.1221 - 1224, 2012 |
| Theoretical study on the reaction of butadiynyl radical (C4H) with ethylene (C2H4) to form C6H4 and H Kim, Joonghan; Ihee, Hyotcherl, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.112, no.8, pp.1913 - 1925, 2012-04 |
| Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction Kim, Kang-Sahn; Kim, Won June; Lim, Hyung Kyu; Lee, Eok-Kyun; Kim, Hyungjun, ACS CATALYSIS, v.6, no.7, pp.4443 - 4448, 2016-07 |
| Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set Kang, Sungwoo; Ryu, Seongok; Choi, Sunghwan; Kim, Jaewook; Hong, Kwangwoo; Kim, Woo Youn, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.644 - 650, 2016-04 |
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