Browse "CH-Journal Papers(저널논문)" by Subject density functional theory
Showing results 1 to 24 of 24
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; et al, MOLECULAR PHYSICS, v.113, no.2, pp.184 - 215, 2015-01 |
| Basis set effects on the stability of the Cl2O3 isomers using B3P86 and B3LYP methods of density functional theory Kim, KH; Han, YK; Lee, Yoon Sup, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.460, no.1-3, pp.19 - 25, 1999-02 |
| Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Greens function method at the level of first principles theory Kim, Woo Youn; Kim, KS, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.29, no.7, pp.1073 - 1083, 2008-05 |
| Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes with mu(3)-eta(2):eta(2):eta(2)-C-60 bonding mode Kim, Kyoung Hoon; Jung, Jaehoon; Park, Bo Keun; Han, Young-Kyu; Park, Joon Taik, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.6, pp.1100 - 1106, 2007-04 |
| Density functional and ab initio studies on structures and energies of the ground state of CrCO Kim, Joonghan; Lee, Yoon Sup; Ihee, Hyotcherl, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.107, no.2, pp.458 - 463, 2007-02 |
| Density functional study of alpha-beta phase transition of polyvinylidene difluoride Heo, Won-Joon; Kim, Won-June; Shin, Young-Han; Lee, Eok-Kyun, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, v.6, no.5, pp.217 - 219, 2012-05 |
| 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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Type
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Open Access
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Date issued
- 899 2020 - 2024
- 2,185 2010 - 2019
- 1,655 2000 - 2009
- 759 1990 - 1999
- 257 1980 - 1989