Browse "EEW-Journal Papers(저널논문)" by Subject DENSITY-FUNCTIONAL THEORY
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 correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer Jung, Yousung; Head-Gordon, M, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.24, pp.2831 - 2840, 2006 |
| A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations Lim, Hyung Kyu; Lee, Hankyul; Kim, Hyungjun, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.12, no.10, pp.5088 - 5099, 2016-10 |
| Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity Jung, Yousung; Brynda, M; Power, PP; Head-Gordon, M, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.128, no.22, pp.7185 - 7192, 2006-06 |
Adsorbate-driven reactive interfacial Pt-NiO1-x nanostructure formation on the Pt3Ni(111) alloy surface Kim, Jeongjin; Park, Woong Hyeon; Doh, Won Hui; Lee, Si Woo; Noh, Myung Cheol; Gallet, Jean-Jacques; Bournel, Fabrice; et al, SCIENCE ADVANCES, v.4, no.7, 2018-07 |
| Advances in methods and algorithms in a modern quantum chemistry program package Shao, Y; Molnar, LF; Jung, Yousung; Kussmann, J; Ochsenfeld, C; Brown, ST; Gilbert, ATB; et al, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.27, pp.3172 - 3191, 2006 |
| 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 |
| 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 |
| Artificial neural network for the configuration problem in solids Ji, Hyunjun; Jung, Yousung, JOURNAL OF CHEMICAL PHYSICS, v.146, no.6, 2017-02 |
| Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions Claudot, Julien; Kim, Won June; Dixit, Anant; Kim, Hyungjun; Gould, Tim; Rocca, Dario; Lebegue, Sebastien, JOURNAL OF CHEMICAL PHYSICS, v.148, no.6, 2018-02 |
| Calculation of solvation free energies of charged solutes using mixed cluster/continuum models Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.32, pp.9709 - 9719, 2008-08 |
| Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations George, C; Yoshida, H; Goddard, WA; Jang, SS; Kim, Yong-Hoon, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.47, pp.14888 - 14897, 2008-11 |
| 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 |
| Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices Mara, Michael W.; Bowman, David N.; Buyukcakir, Onur; Shelby, Megan L.; Haldrup, Kristoffer; Huang, Jier; Harpham, Michael R.; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.137, no.30, pp.9670 - 9684, 2015-08 |
| Electronic structure of ellipsoidally deformed quantum dots Lee, IH; Kim, Yong-Hoon; Ahn, KH, JOURNAL OF PHYSICS-CONDENSED MATTER, v.13, no.9, pp.1987 - 1993, 2001-03 |
| Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior Kim, Yong-Hoon; Gorling, A, PHYSICAL REVIEW B, v.66, no.3, 2002-07 |
| First-Principles Study of the alpha-beta Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways Kim, Won June; Han, Myung Hoon; Shin, Young-Han; Kim, Hyungjun; Lee, Eok-Kyun, JOURNAL OF PHYSICAL CHEMISTRY B, v.120, no.12, pp.3240 - 3249, 2016-03 |
| Hybrid structures of organic dye and graphene for ultrahigh gain photodetectors Lee, Youngbin; Yu, Seong Hun; Jeon, Jiwon; Kim, Hyunmin; Lee, Jun Young; Kim, Hyung-Jun; Ahn, Jong-Hyun; et al, CARBON, v.88, pp.165 - 172, 2015-07 |
| Intermolecular,pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations Small, D; Zaitsev, V; Jung, Yousung; Rosokha, SV; Head-Gordon, M; Kochi, JK, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.126, no.42, pp.13850 - 13858, 2004-10 |
| Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects Lym, Jonathan; Gu, Geun Ho; Jung, Yousung; Vlachos, Dionisios G., JOURNAL OF PHYSICAL CHEMISTRY C, v.123, no.31, pp.18951 - 18959, 2019-08 |
| 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 |
| Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level Gim, Suji; Lim, Hyung-Kyu; Kim, Hyungjun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.9, no.7, pp.1750 - 1758, 2018-04 |
| New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations Kuhne, TD; Pascal, TA; Kaxiras, E; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.2, no.2, pp.105 - 113, 2011-01 |
| 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 |
| Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy Kwac, K; Lee, C; Jung, Yousung; Han, J; Kwak, K; Zheng, JR; Fayer, MD; et al, JOURNAL OF CHEMICAL PHYSICS, v.125, no.24, 2006-12 |
| Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method Jung, Yousung; Lochan, RC; Dutoi, AD; Head-Gordon, M, JOURNAL OF CHEMICAL PHYSICS, v.121, no.20, pp.9793 - 9802, 2004-11 |
| Skeletal Octahedral Nanoframe with Cartesian Coordinates via Geometrically Precise Nanoscale Phase Segregation in a Pt@Ni Core-Shell Nanocrystal Oh, Aram; Baik, Hionsuck; Choi, Dong Shin; Cheon, Jae Yeong; Kim, Byeongyoon; Kim, Hee-Jin; Kwon, Seong Jung; et al, ACS NANO, v.9, no.3, pp.2856 - 2867, 2015-03 |
| Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections Campuzano, Iain; Bush, Matthew F.; Robinson, Carol V.; Beaumont, Claire; Richardson, Keith; Kim, Hyungjun; Kim, Hugh I., ANALYTICAL CHEMISTRY, v.84, no.2, pp.1026 - 1033, 2012-01 |
| Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment Jang, SS; Jang, YH; Kim, Yong-Hoon; Goddard, WA; Flood, AH; Laursen, BW; Tseng, HR; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.5, pp.1563 - 1575, 2005-02 |
| Studies on Catalytic Activity of Hydrogen Peroxide Generation according to Au Shell Thickness of Pd/Au Nanocubes Kim, Inho; Seo, Myung-gi; Choi, Changhyeok; Kim, Jin Soo; Jung, Euiyoung; Hang, Geun-Ho; Lee, Jae-Chul; et al, ACS APPLIED MATERIALS & INTERFACES, v.10, no.44, pp.38109 - 38116, 2018-11 |
| The Role of Adsorbed CN and CI on an Au Electrode for Electrochemical CO2 Reduction Cho, Minhyung; Song, Jun Tae; Back, Seoin; Jung, Yousung; Oh, Jihun, ACS CATALYSIS, v.8, no.2, pp.1178 - 1185, 2018-02 |
| Theoretical and Experimental Studies of the Dechlorination Mechanism of Carbon Tetrachloride on a Vivianite Ferrous Phosphate Surface Jeon, Keonghee; Lee, Nara; Bae, Sungjun; Goddard, William A.; Kim, Hyung-Jun; Lee, Woo-Jin, JOURNAL OF PHYSICAL CHEMISTRY A, v.119, no.22, pp.5714 - 5722, 2015-06 |
| Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules Joo, Jaeyong; Kim, Hyungjun; Han, Sang Soo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.15, no.43, pp.18822 - 18826, 2013 |
Discover
Type
- 1,148 Article
Open Access
- 52 OA Article
Date issued
- 5 2020 - 2023
- 885 2010 - 2019
- 252 2000 - 2009
- 6 1997 - 1999