Browse "EEW-Journal Papers(저널논문)" by Subject AB-INITIO
Showing results 1 to 33 of 33
| A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support Cho, Moses; Park, Joonho; Yavuz, Cafer T; Jung, Yousung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.17, pp.12149 - 12156, 2018-05 |
| A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation Sodt, A; Beran, GJO; Jung, Yousung; Austin, B; Head-Gordon, M, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.2, no.2, pp.300 - 305, 2006 |
| A perspective on the electronic structure calculations for properties of battery electrode materials Kim, Heejin; Jung, Yousung, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.115, no.17, pp.1141 - 1146, 2015-09 |
| A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface Kang, Jeung Ku; Musgrave, CB, JOURNAL OF CHEMICAL PHYSICS, v.113, no.17, pp.7582 - 7587, 2000-11 |
| Anisotropic Volume Expansion of Crystalline Silicon during Electrochemical Lithium Insertion: An Atomic Level Rationale Jung, Sung Chul; Choi, Jang Wook; Han, Young-Kyu, NANO LETTERS, v.12, no.10, pp.5342 - 5347, 2012-09 |
| Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study Park, Chan Sun; Kim, Heejin; Shakoor, Rana A.; Yang, Eunjeong; Lim, Soo Yeon; Kahraman, Ramazan; Jung, Yousung; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.135, no.7, pp.2787 - 2792, 2013-02 |
| Aromaticity of four-membered-ring 6 pi-electron systems: N2S2 and Li2C4H4 Jung, Yousung; Heine, T; Schleyer, PV; Head-Gordon, M, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.10, pp.3132 - 3138, 2004-03 |
| Atomic-scale view of stability and degradation of single-crystal MAPbBr3 surfaces Choi, Joong Il Jake; Khan, Muhammad Ejaz; Hawash, Zafer; Kim, Ki Jeong; Lee, Hyunhwa; Ono, Luis K.; Qi, Yabing; et al, JOURNAL OF MATERIALS CHEMISTRY A, v.7, no.36, pp.20760 - 20766, 2019-09 |
| Computational Analysis of Pressure-Dependent Optimal Pore Size for CO2 Capture with Graphitic Surfaces Kwac, Kijeong; Lee, Ji Hoon; Choi, Jang Wook; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.7, pp.3978 - 3985, 2016-02 |
| Controlling the extent of diradical character by utilizing neighboring group interactions Jung, Yousung; Head-Gordon, M, JOURNAL OF PHYSICAL CHEMISTRY A, v.107, no.38, pp.7475 - 7481, 2003-09 |
| Electrochemical and Thermal Properties of NASICON Structured Na3V2(PO4)(3) as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study Lim, Soo Yeon; Kim, Heejin; Shakoor, R. A.; Jung, Yousung; Choi, Jang Wook, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, v.159, no.9, pp.A1393 - A1397, 2012-08 |
| Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.4, pp.1016 - 1026, 2009-04 |
| Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries Yang, Eunjeong; Ji, Hyunjun; Kim, Jaehoon; Kim, Hee-Jin; Jung, Yousung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.7, pp.5000 - 5005, 2015-02 |
| First-principles investigation of two-dimensional trichalcogenide and sesquichalcogenide monolayers Debbichi, Lamjed; Kim, Hyunjun; Björkman, Torbjörn; Eriksson, Olle; Lebègue, Sébastien, PHYSICAL REVIEW B, v.93, no.24, 2016-06 |
| First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on Compression Twinning Deformation Processes Kim, Won June; Han, Kyeong Hwan; Lee, Young Joo; Kim, Hyungjun; Lee, Eok Kyun, METALS AND MATERIALS INTERNATIONAL, v.24, no.4, pp.720 - 729, 2018-07 |
| First-Principles Study of Iron Oxide Polytypes: Comparison of GGA plus U and Hybrid Functional Method Eom, Tae Dae Hyeong; Lim, Hyung Kyu; Goddard, William A., III; Kim, Hyung-Jun, JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.1, pp.556 - 562, 2015-01 |
| Hydration of copper(II): New insights from density functional theory and the COSMO solvation model Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.38, pp.9104 - 9112, 2008-09 |
| Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water Yun, Yong-Hwan; Khaliullin, Rustam Z.; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.10, no.8, pp.2008 - 2016, 2019-04 |
| Machine learning for renewable energy materials Gu, Geun Ho; Noh, Juhwan; Kim, Inkyung; Jung, Yousung, JOURNAL OF MATERIALS CHEMISTRY A, v.7, no.29, pp.17096 - 17117, 2019-08 |
| Na2FeP2O7 as a Promising Iron-Based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study Kim, Heejin; Shakoor, R. A.; Park, Chansun; Lim, Soo Yeon; Kim, Joo-Seong; Jo, Yong Nam; Cho, Woosuk; et al, ADVANCED FUNCTIONAL MATERIALS, v.23, no.9, pp.1147 - 1155, 2013-03 |
| On the theory of organic catalysis on water Jung, Yousung; Marcus, RA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.17, pp.5492 - 5502, 2007-05 |
| pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.111, no.20, pp.4422 - 4430, 2007-05 |
| Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation Kang, Jeung Ku; Musgrave CB, JOURNAL OF CHEMICAL PHYSICS, v.115, no.24, pp.11040 - 11051, 2001-12 |
| Predictions of the sulfur and carbon kinetic isotope effects in the OH plus OCS reaction Schmidt, J. A.; Johnson, M. S.; Jung, Yousung; Danielache, S. O.; Hattori, S.; Yoshida, N., CHEMICAL PHYSICS LETTERS, v.531, pp.64 - 69, 2012-04 |
| Quasiclassical trajectory calculations of the reaction C+C2H2 -> l-C3H, c-C3H+H, C-3+H-2 using full-dimensional triplet and singlet potential energy surfaces Park, Won K.; Park, Joonho; Park, Seung C.; Braams, Bastiaan J.; Chen, Chao; Bowman, Joel M., JOURNAL OF CHEMICAL PHYSICS, v.125, no.8, pp.81101, 2006-08 |
| Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells Jeon, Jiwon; Park, Young-Choon; Han, Sang Soo; Goddard, William A., III; Lee, Yoon-Sup; Kim, Hyung-Jun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.24, pp.4285 - 4290, 2014-12 |
| Reply to the 'Comment on "Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules"' by F.-X. Coudert, A. H. Fuchs, and A. V. Neimark, Phys. Chem. Chem. Phys. Joo, Jaeyong; Kim, Hyungjun; Han, Sang Soo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.16, no.9, pp.4396 - 4398, 2014 |
| Role of intermediate phase for stable cycling of Na7V4(P2O7)(4)PO4 in sodium ion battery Lim, Soo Yeon; Kim, Hee Jin; Chung, Jaehoon; Lee, Ji Hoon; Kim, Byung Gon; Choi, Jeon-Jin; Chung, Kyung Yoon; et al, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.111, no.2, pp.599 - 604, 2014-01 |
| Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions Lochan, RC; Jung, Yousung; Head-Gordon, M, JOURNAL OF PHYSICAL CHEMISTRY A, v.109, no.33, pp.7598 - 7605, 2005-08 |
| Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes: A Combined Experimental and Theoretical Study Shakoor, Rana. A.; Kim, Hee-Jin; Cho, Woo-Suk; Lim, Soo-Yeon; Song, Han-Nah; Lee, Jung-Woo; Kang, Jeung-Ku; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.134, no.28, pp.11740 - 11748, 2012-07 |
| The effect of an electric field on the chemical vapour deposition of (100) diamond Kang, Jeung Ku; Musgrave, CB, NANOTECHNOLOGY, v.12, no.3, pp.258 - 264, 2001-09 |
| Theoretical study of the chemical vapor deposition of (100) silicon from silane Kang, Jeung Ku; Musgrave, CB, PHYSICAL REVIEW B, v.64, no.24, 2001-12 |
| Two-Dimensional Transition Metal Dichalcogenide Mono layers as Promising Sodium Ion Battery Anodes Yang, Eunjeong; Ji, Hyunjun; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.47, pp.26374 - 26380, 2015-11 |
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