Browse by Subject AUGMENTED-WAVE METHOD
Showing results 1 to 60 of 93
| A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks Morris, William; He, Ning; Ray, Keith G.; Klonowski, Peter; Furukawa, Hiroyasu; Daniels, Isaak N.; Houndonougbo, Yao A.; et al, JOURNAL OF PHYSICAL CHEMISTRY C, v.116, no.45, pp.24084 - 24090, 2012-11 |
A rational method to kinetically control the rate-determining step to explore efficient electrocatalysts for the oxygen evolution reaction Kwon, Nam Hee; Kim, Minho; Jin, Xiaoyan; Lim, Joohyun; Kim, In Young; Lee, Nam-Suk; Kim, Hyungjun; et al, NPG ASIA MATERIALS, v.10, pp.659 - 669, 2018-07 |
| Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L Kim, Yong-Hyun; Sun, YY; Zhang, SB, PHYSICAL REVIEW B, v.79, no.11, 2009-03 |
| Activation of the Basal Plane in Two Dimensional Transition Metal Chalcogenide Nanostructures Han, Jae Hyo; Kim, Hong Ki; Baek, Bongkwan; Han, Jeonghee; Ahn, Hyun S.; Baik, Mu-Hyun; Cheon, Jinwoo, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.42, pp.13663 - 13671, 2018-10 |
| Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO Back, Seoin; Yeom, Min Sun; Jung, Yousung, ACS CATALYSIS, v.5, no.9, pp.5089 - 5096, 2015-09 |
| Adsorption, dissociation, penetration, and diffusion of N-2 on and in bcc Fe: first-principles calculations Yeo, Sang Chul; Han, Sang Soo; Lee, Hyuck Mo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.15, no.14, pp.5186 - 5192, 2013-04 |
| 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 |
| Artificial neural network for the configuration problem in solids Ji, Hyunjun; Jung, Yousung, JOURNAL OF CHEMICAL PHYSICS, v.146, no.6, 2017-02 |
| Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of Al/Al2O3 Interfaces Kang, Joongoo; Zhu, Junyi; Curtis, Calvin; Blake, Daniel; Glatzmaier, Greg; Kim, Yong-Hyun; Wei, Su-Huai, PHYSICAL REVIEW LETTERS, v.108, no.22, 2012-05 |
| Atomically Thin Interfacial Suboxide Key to Hydrogen Storage Performance Enhancements of Magnesium Nanoparticles Encapsulated in Reduced Graphene Oxide Wan, Liwen F.; Liu, Yi-Sheng; Cho, Eun Seon; Forster, Jason D.; Jeong, Sohee; Wang, Hsiao-Tsu; Urban, Jeffrey J.; et al, NANO LETTERS, v.17, no.9, pp.5540 - 5545, 2017-09 |
| 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 |
| Bifunctional Interface of Au and Cu for Improved CO2 Electroreduction Back, Seoin; Kim, Jun-Hyuk; Kim, Yong-Tae; Jung, Yousung, ACS APPLIED MATERIALS & INTERFACES, v.8, no.35, pp.23022 - 23027, 2016-09 |
| Bistability of Hydrogen in ZnO: Origin of Doping Limit and Persistent Photoconductivity Nahm, Ho Hyun; Park, CH; Kim, Yong-Sung, SCIENTIFIC REPORTS, v.4, 2014-02 |
| Boosting hot electron flux and catalytic activity at metal-oxide interfaces of PtCo bimetallic nanoparticles Lee, Hyosun; Lim, Juhyung; Lee, Changhwan; Back, Seoin; An, Kwangjin; Shin, Jae Won; Ryoo, Ryong; et al, NATURE COMMUNICATIONS, v.9, pp.2235 - 2242, 2018-06 |
| Borane-modified graphene-based materials as CO2 adsorbents Oh, Junghoon; Mo, Yong-Hwan; Le, Viet-Duc; Lee, Seungjun; Han, Jongwoo; Park, Gyutae; Kim, Yong-Hyun; et al, CARBON, v.79, pp.450 - 456, 2014-11 |
| Boron Triangular Kagome Lattice with Half-Metallic Ferromagnetism Kim, Sunghyun; Han, Woo Hyun; Lee, In-Ho; Chang, K. J., SCIENTIFIC REPORTS, v.7, pp.7279 - 7279, 2017-08 |
| Carrier-mediated long-range ferromagnetism in electron-doped Fe-C-4 and Fe-N-4 incorporated graphene Lee, Alex Taekyung; Kang, Joon-Goo; Wei, Su-Huai; Chang, Kee-Joo; Kim, Yong-Hyun, PHYSICAL REVIEW B, v.86, no.16, pp.165403 - 165403, 2012-10 |
| Cation composition effects on electronic structures of In-Sn-Zn-O amorphous semiconductors Noh, Ji-Young; Kim, Hanchul; Nahm, Ho-Hyun; Kim, Yong-Sung; Kim, Dae Hwan; Ahn, Byung-Du; Lim, Jun-Hyung; et al, JOURNAL OF APPLIED PHYSICS, v.113, no.18, 2013-05 |
| Charge transfer, confinement, and ferromagnetism in LaMnO3/LaNiO3 (001) superlattices Lee, Alex Taekyung; Han, Myung Joon, PHYSICAL REVIEW B, v.88, no.3, 2013-07 |
| Chemical structures of hydrazine-treated graphene oxide and generation of aromatic nitrogen doping Park, Sung-Jin; Hu, Yi-Chen; Hwang, Jin-Ok; Lee, Eui-Sup; Casabianca, Leah B.; Cai, Wei-Wei; Potts, Jeffrey R.; et al, NATURE COMMUNICATIONS, v.3, pp.638, 2012-01 |
| Chemisorption of Ethanol on Ge(100) Surface Bae, Sungsoo; Lee, A-Reum; Kim, Sehun; Kim, Do Hwan, JOURNAL OF PHYSICAL CHEMISTRY C, v.122, no.27, pp.15352 - 15358, 2018-07 |
| CO2 Adsorption in Fe-2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations Borycz, Joshua; Lin, Li-Chiang; Bloch, Eric D.; Kim, Jihan; Dzubak, Allison L.; Maurice, Remi; Semrouni, David; et al, JOURNAL OF PHYSICAL CHEMISTRY C, v.118, no.23, pp.12230 - 12240, 2014-06 |
| Complementary p- and n-Type Polymer Doping for Ambient Stable Graphene Inverter Yun, JeMoon; Park, Seok Han; Hwang, Young Hwan; Lee, Eui Sup; Maiti, Uday; Moon, Han-Ul; Kim, Bo Hyun; et al, ACS NANO, v.8, no.1, pp.650 - 656, 2014-01 |
| 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 |
| Computational and spectroscopic characterization of key intermediates of the Selective Catalytic Reduction cycle of NO on zeolite-supported Cu catalyst Crandell, Douglas W.; Zhu, Haiyang; Yang, Xiaofan; Hochmuth, John; Baik, Mu-Hyun, INORGANICA CHIMICA ACTA, v.430, pp.132 - 143, 2015-05 |
| Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts Singh, Yashpal; Back, Seoin; Jung, Yousung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.32, pp.21095 - 21104, 2018-08 |
| Conductive and ferromagnetic contributions of H in ZnCoO using H-2 hot isostatic pressure Cho, Yong Chan; Lee, Seunghun; Nahm, Ho Hyun; Kim, Su Jae; Park, Chul Hong; Lee, Su Yeon; Kim, Sung-Kyu; et al, APPLIED PHYSICS LETTERS, v.100, no.11, 2012-03 |
| Correlation of Fe-Based Superconductivity and Electron-Phonon Coupling in an FeAs/Oxide Heterostructure Choi, Seok Hwan; Johnston, Steven; Jang, Won-Jun; Koepernik, Klaus; Nakatsukasa, Ken; Ok, Jong Mok; Lee, Hyun-Jung; et al, PHYSICAL REVIEW LETTERS, v.119, no.10, pp.107003, 2017-09 |
| Defects Responsible for the Hole Gas in Ge/Si Core-Shell Nanowires Park, Ji-Sang; Ryu, Byung-Ki; Moon, Chang-Youn; Chang, Kee-Joo, NANO LETTERS, v.10, pp.116 - 121, 2010-01 |
| Design of Dipole-Allowed Direct Band Gaps in Ge/Sn Core-Shell Nanowires Pratidhina, Elisabeth; Kim, Sunghyun; Chang, K. J., JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.49, pp.28169 - 28175, 2016-12 |
| Divalent Fe Atom Coordination in Two-Dimensional Microporous Graphitic Carbon Nitride Oh, Youngtak; Hwang, Jin-Ok; Lee, Eui-Sup; Yoon, Minji; Le, Viet-Duc; Kim, Yong-Hyun; Kim, Dong Ha; et al, ACS APPLIED MATERIALS & INTERFACES, v.8, no.38, pp.25438 - 25443, 2016-08 |
| Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice Kim, Heung-Sik; Han, Myung Joon, PHYSICAL REVIEW B, v.91, no.23, pp.235102, 2015-06 |
| Effect of edges on the stability and magnetic interaction of Co atoms embedded in zigzag graphene nanoribbons Lee, Alex Taekyung; Chang, Kee-Joo, PHYSICAL REVIEW B, v.87, no.8, pp.085435, 2013-02 |
| Electronic structure of oxygen vacancy in crystalline InGaO3(ZnO)(m) Lee, W. -J.; Ryu, B.; Chang, Kee-Joo, PHYSICA B-CONDENSED MATTER, v.404, no.23-24, pp.4794 - 4796, 2009-12 |
| Electronic structure of oxygen-vacancy defects in amorphous In-Ga-Zn-O semiconductors Noh, Hyeon-Kyun; Chang, Kee-Joo; Ryu, Byung-Ki; Lee, Woo-Jin, PHYSICAL REVIEW B, v.84, no.11, pp.115205 - 115205, 2011-09 |
| Electronic structures of oxygen-deficient Ta2O5 Yang, Yong; Nahm, Ho-Hyun; Sugino, Osamu; Ohno, Takahisa, AIP ADVANCES, v.3, no.4, 2013-04 |
| Enhanced electron-mediated ferromagnetism in Co-doped ZnO nanowires Choi, Eun-Ae; Lee, Woo-Jin; Chang, Kee-Joo, JOURNAL OF APPLIED PHYSICS, v.108, no.2, pp.023904 - 023904, 2010-07 |
| Enhancement of Friction by Water Intercalated between Graphene and Mica Lee, Hyunsoo; Ko, Jae Hyeon; Choi, Jin Sik; Hwang, Jin Heui; Kim, Yong-Hyun; Salmeron, Miguel; Park, Jeong Young, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.8, no.15, pp.3482 - 3487, 2017-08 |
| Factors Affecting the Exfoliation of Graphite Intercalation Compounds for Graphene Synthesis Yoon, Gabin; Seo, Dong-Hwa; Ku, Kyojin; Kim, Jungmo; Jeon, Seokwoo; Kang, Kisuk, CHEMISTRY OF MATERIALS, v.27, no.6, pp.2067 - 2073, 2015-03 |
| Finite-size supercell correction scheme for charged defects in one-dimensional systems Kim, Sung-Hyun; Chang, Kee-Joo; Park, Ji-Sang, PHYSICAL REVIEW B, v.90, no.8, pp.085435 - 085435, 2014-08 |
| First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions Seo, Dong-Hwa; Shin, Hyeyoung; Kang, Kisuk; Kim, Hyungjun; Han, Sang Soo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.11, pp.1819 - 1824, 2014-06 |
| First-Principles LDA plus U Study of Hydrogen Impurities in Anatase TiO2 Nahm, Ho Hyun; Park, CH, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.56, no.1, pp.485 - 489, 2010-01 |
| First-principles study of microscopic properties of the Nb antisite in LiNbO3: Comparison to phenomenological polaron theory Nahm, Ho Hyun; Park, CH, PHYSICAL REVIEW B, v.78, no.18, pp.1324 - 1332, 2008-11 |
| First-principles Study of the Electronic Structure of Crystalline InGaO3(ZnO)(3) Lee, Woo Jin; Choi, Eun-Ae; Bang, Junhyeok; Ryu, Byungki; Chang, Kee-Joo, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.55, pp.112 - 115, 2009-07 |
| Gold nanoparticle-doped graphene nanosheets: sub-nanosized gold clusters nucleate and grow at the nitrogen-induced defects on graphene surfaces Koo, Hye Young; Lee, Ha-Jin; Noh, Yong-Young; Lee, Eui-Sup; Kim, Yong-Hyun; Choi, Won San, JOURNAL OF MATERIALS CHEMISTRY, v.22, no.15, pp.7130 - 7135, 2012-02 |
| Hydraulic Power Manufacturing for Highly Scalable and Stable 2D Nanosheet Dispersions and Their Film Electrode Application Jeong, Jae-Min; Kang, Heon Gyu; Kim, Hyung-Jin; Hong, Seok Bok; Jeon, Hyeonyeol; Hwang, Sung Yeon; Seo, Donghyuk; et al, ADVANCED FUNCTIONAL MATERIALS, v.28, no.43, pp.1802952 - 1802952, 2018-10 |
| Impact of Isovalent and Aliovalent Doping on Mechanical Properties of Mixed Phase BiFeO3 Heo, Yooun; Hu, Songbai; Sharma, Pankaj; Kim, Kwang-Eun; Jang, Byung-Kweon; Cazorla, Claudio; Yang, Chan-Ho; et al, ACS NANO, v.11, no.3, pp.2805 - 2813, 2017-03 |
| Instability of amorphous oxide semiconductors via carrier-mediated structural transition between disorder and peroxide state Nahm, Ho-Hyun; Kim, Yong-Sung; Kim, Dae Hwan, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, v.249, no.6, pp.1277 - 1281, 2012-06 |
| Interfacial Thermal Conductance Observed to be Higher in Semiconducting than Metallic Carbon Nanotubes Kang, Stephen Dongmin; Lim, Seong Chu; Lee, Eui-Sup; Cho, Young Woo; Kim, Yong-Hyun; Lyeo, Ho-Ki; Lee, Young Hee, ACS NANO, v.6, no.5, pp.3853 - 3860, 2012-05 |
| Intrinsic nature of visible-light absorption in amorphous semiconducting oxides Kang, Youngho; Song, Hochul; Nahm, Ho-Hyun; Jeon, Sang Ho; Cho, Youngmi; Han, Seungwu, APL MATERIALS, v.2, no.3, 2014-03 |
| Inversion domain boundaries on tin (Sn)-doped ZnO nanobelts: Aberration-corrected scanning transmission electron microscopy study Park, Yun Chang; Kim, Young Heon; Nahm, Ho-Hyun; Noh, Ji-Young; Kim, Yong-Sung; Kim, Joondong; Lee, Won Seok; et al, APPLIED PHYSICS LETTERS, v.102, 2013-01 |
| Is the Chain of Oxidation and Reduction Process Reversible in Luminescent Graphene Quantum Dots? Jang, Min-Ho; Ha, Hyun Dong; Lee, Eui-Sup; Liu, Fei; Kim, Yong-Hyun; Seo, Tae Seok; Cho, Yong-Hoon, SMALL, v.11, no.31, pp.3773 - 3781, 2015-08 |
| Isotope- and Thickness-Dependent Friction of Water Layers Intercalated Between Graphene and Mica Lee, Hyunsoo; Ko, Jae Hyeon; Song, Hee Chan; Salmeron, Miquel; Kim, Yong-Hyun; Park, Jeong Young, TRIBOLOGY LETTERS, v.66, no.36, 2018-03 |
| Magnetic ground state of SrRuO3 thin film and applicability of standard first-principles approximations to metallic magnetism Ryee, Siheon; Han, Myung Joon, SCIENTIFIC REPORTS, v.7, pp.4635, 2017-07 |
| Magnetic proximity effect and spin-orbital texture at the Bi2Se3/EuS interface Lee, Alex Taekyung; Han, Myung Joon; Park, Kyungwha, PHYSICAL REVIEW B, v.90, no.15, 2014-10 |
| Mechanistic Investigation of the Catalytic Decomposition of Ammonia (NH3) on an Fe(100) Surface: A DFT Study Yeo, Sang Chul; Han, Sang Soo; Lee, Hyuck Mo, JOURNAL OF PHYSICAL CHEMISTRY C, v.118, no.10, pp.5309 - 5316, 2014-03 |
| Nanostructuring one-dimensional and amorphous lithium peroxide for high round-trip efficiency in lithium-oxygen batteries Dutta, Arghya; Wong, Raymond A.; Park, Woonghyeon; Yamanaka, Keisuke; Ohta, Toshiaki; Jung, Yousung; Byon, Hye Ryung, Nature Communications, v.9, pp.680, 2018-02 |
| O-vacancy as the origin of negative bias illumination stress instability in amorphous In-Ga-Zn-O thin film transistors Ryu, Byung-Ki; Noh, Hyeon-Kyun; Choi, Eun-Ae; Chang, Kee-Joo, APPLIED PHYSICS LETTERS, v.97, no.2, pp.022108 - 022108, 2010-07 |
| Origin and passivation of fixed charge in atomic layer deposited aluminum oxide gate insulators on chemically treated InGaAs substrates Shin, Byungha; Weber, Justin R.; Long, Rathnait D.; Hurley, Paul K.; Van de Walle, Chris G.; McIntyre, Paul C., APPLIED PHYSICS LETTERS, v.96, no.15, 2010-04 |
| Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene Kang, Joongoo; Kim, Yong-Hyun; Glatzmaier, Greg C.; Wei, Su-Huai, JOURNAL OF CHEMICAL PHYSICS, v.139, no.4, 2013-07 |
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