Authors: Jeon, K Jeon, Keonghee, Lee, N Lee, Nara, Bae, S Bae, Sungjun, Goddard, WA Goddard, William A., Kim, HJ Kim, Hyung-Jun, Lee, WJ Lee, Woo-Jin

Subject Terms: DENSITY-FUNCTIONAL THEORY, HOMOGENEOUS AQUEOUS-SOLUTION, REDUCTIVE DECHLORINATION, ISOTOPE FRACTIONATION, MEDIATED REDUCTION, UNITED-STATES, IRON SULFIDE, HEMATITE, MAGNETITE, TRICHLOROETHYLENE

Availability: https://doi.org/10.1021/acs.jpca.5b01885
http://hdl.handle.net/10203/200086

Authors: Kim, JT Kim, Jong-Taek, Kwon, OP Kwon, O-Pil, Jazbinsek, M Jazbinsek, Mojca, Park, YC Park, Young-Choon, Lee, YS Lee, Yoon-Sup

Subject Terms: DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, VIBRATIONAL-MODES, THEORETICAL-ANALYSIS, SPECTROSCOPY, SPECTRA, CRYSTAL, SEMICONDUCTORS, BITHIOPHENE

Availability: https://doi.org/10.1021/acs.jpcc.5b02661
http://hdl.handle.net/10203/200037

Authors: Kim, HJ Kim, Hyungjun, Park, J Park, Joungwon, Lee, YS Lee, Yoon-Sup

Subject Terms: ELECTRON-WITHDRAWING SUBSTITUENTS, DENSITY-FUNCTIONAL THEORY, REDOX POTENTIALS, METAL-COMPLEXES, IRON COMPLEXES, BATTERIES, DESIGN, RUTHENIUM(II), OXIDATION, COUPLE

Availability: https://doi.org/10.1002/jcc.23766
http://hdl.handle.net/10203/195107

Authors: Kim, J Kim, Jaewook, Hong, K Hong, Kwangwoo, Choi, SH Choi, Sunghwan, Kim, WY Kim, Woo Youn

Subject Terms: DENSITY-FUNCTIONAL THEORY, MULTIREFERENCE CONFIGURATION-INTERACTION, MULTIDETERMINANTAL WAVE-FUNCTIONS, MOLECULAR-EXCITATION ENERGIES, SELF-INTERACTION CORRECTION, EFFECTIVE-POTENTIAL METHOD, SINGLE-ELECTRON BASIS, CAS-DFT, STATES, COMBINATION

Availability: https://doi.org/10.1002/bkcs.10189
http://hdl.handle.net/10203/198702

Authors: Lee, Y Lee, Youngbin, Yu, SH Yu, Seong Hun, Jeon, JW Jeon, Jiwon, Kim, H Kim, Hyunmin, Lee, JY Lee, Jun Young, Kim, HJ Kim, Hyung-Jun, Ahn, JH Ahn, Jong-Hyun, Hwang, E Hwang, Euyheon, Cho, JH Cho, Jeong Ho

Subject Terms: DENSITY-FUNCTIONAL THEORY, SINGLE-LAYER GRAPHENE, LONDON DISPERSION, PHOTORESPONSE, PHOTOCONDUCTOR, NANOPARTICLES, FLUORESCENCE, SUBSTRATE, OXIDE

Availability: https://doi.org/10.1016/j.carbon.2015.02.071
http://hdl.handle.net/10203/198540

Authors: Shao, YH Shao, Yihan, Gan, ZT Gan, Zhengting, Epifanovsky, E Epifanovsky, Evgeny, Gilbert, ATB Gilbert, Andrew T. B., Wormit, M Wormit, Michael, Kussmann, J Kussmann, Joerg, Lange, AW Lange, Adrian W., Behn, A Behn, Andrew, Deng, J Deng, Jia, Feng, XT Feng, Xintian, Ghosh, D Ghosh, Debashree, Goldey, M Goldey, Matthew, Horn, PR Horn, Paul R., Jacobson, LD Jacobson, Leif D., Kaliman, I Kaliman, Ilya, Khaliullin, RZ Khaliullin, Rustam Z., Kus, T Kus, Tomasz, Landau, A Landau, Arie, Liu, J Liu, Jie, Proynov, EI Proynov, Emil I., Rhee, YM Rhee, Young Min, Richard, RM Richard, Ryan M., Rohrdanz, MA Rohrdanz, Mary A., Steele, RP Steele, Ryan P., Sundstrom, EJ Sundstrom, Eric J., Woodcock, HL Woodcock, H. Lee, III, Zimmerman, PM Zimmerman, Paul M., Zuev, D Zuev, Dmitry, Albrecht, B Albrecht, Ben, Alguire, E Alguire, Ethan, Austin, B Austin, Brian, Beran, GJO Beran, Gregory J. O., Bernard, YA Bernard, Yves A., Kim, JH Kim, Jihan, Jung, YS Jung, You-Sung

Subject Terms: DENSITY-FUNCTIONAL THEORY, MATRIX RENORMALIZATION-GROUP, SPIN-COUPLING-CONSTANTS, ELECTRONIC-STRUCTURE CALCULATIONS, PLESSET PERTURBATION-THEORY, EXCITATION-ENERGY TRANSFER, FRAGMENT POTENTIAL METHOD, NUCLEAR-MAGNETIC-RESONANCE, CONTINUUM SOLVATION MODELS, BASIS-SET LIMIT

Availability: https://doi.org/10.1080/00268976.2014.952696
http://hdl.handle.net/10203/194559

Authors: Bae, HJ Bae, Hye Jin, Chung, J Chung, Jin, Kim, HJ Kim, Hyungjun, Park, J Park, Jihyun, Lee, KM Lee, Kang-Mun, Koh, TW Koh, Tae-Wook, Lee, YS Lee, Yoon Sup, Yoo, S Yoo, Seunghyup, Do, Y Do, Youngkyu, Lee, MH Lee, Min Hyung

Subject Terms: LIGHT-EMITTING-DIODES, AGGREGATION-INDUCED EMISSION, DENSITY-FUNCTIONAL THEORY, MOLECULAR-ORBITAL METHODS, EXCITED-STATE PROPERTIES, C-C DISTANCE, IR(III) COMPLEXES, ELECTROPHOSPHORESCENT DEVICES, PHOTOPHYSICAL PROPERTIES, ELECTRONIC-PROPERTIES

Availability: http://hdl.handle.net/10203/188998

Authors: Yeo, SC Yeo, Sang Chul, Han, SS Han, Sang Soo, Lee, HM Lee, Hyuck Mo

Subject Terms: FUEL-CELL APPLICATIONS, DENSITY-FUNCTIONAL THEORY, AUGMENTED-WAVE METHOD, HYDROGEN-PRODUCTION, AB-INITIO, 1ST PRINCIPLES, ADSORPTION, DISSOCIATION, RU(0001), 1ST-PRINCIPLES

Availability: https://doi.org/10.1021/jp410947d
http://hdl.handle.net/10203/188886

Authors: Kim, HS Kim, Hyoseok, Park, YC Park, Young Choon, Lee, YS Lee, Yoon Sup

Subject Terms: DENSITY-FUNCTIONAL THEORY, EFFECTIVE CORE POTENTIALS, THRESHOLD-IONIZATION SPECTROSCOPY, RELATIVISTIC EFFECTIVE POTENTIALS, TIME PHOTODISSOCIATION DYNAMICS, MARINE BOUNDARY-LAYER, AB-INITIO, CHLOROIODOMETHANE CATION, CORRELATION-ENERGY, IODINE

Availability: https://doi.org/10.5012/bkcs.2014.35.3.775
http://hdl.handle.net/10203/188949

Authors: Cho, EM Cho, Eun-Min, Singh, DK Singh, Dheeraj K., Ganbold, EO Ganbold, Erdene-Ochir, Dembereldorj, U Dembereldorj, Uuriintuya, Jang, SW Jang, Seok-Won, Kim, D Kim, Doseok, Choo, J Choo, Jaebum, Kim, SH Kim, Sehun, Lee, CM Lee, Cheol Min, Yang, SI Yang, Sung Ik, Joo, SW Joo, Sang-Woo

Subject Terms: DENSITY-FUNCTIONAL THEORY, SPECTROSCOPY, ADSORPTION, CELLS, NANOCOMPOSITES, FUNGAL, SPORES

Availability: https://doi.org/10.1366/13-07084
http://hdl.handle.net/10203/188788

Authors: Kim, HY Kim, Hyun-You, Kim, DH Kim, Da-Hye, Lee, HM Lee, Hyuck-Mo

Subject Terms: DENSITY-FUNCTIONAL THEORY, COMPUTER-SIMULATION, CATALYTIC-ACTIVITY, AU NANOPARTICLES, METAL ALLOYS, PD, CLUSTERS, SURFACE, HYDROGENATION, NANOCLUSTERS

Availability: https://doi.org/10.1166/jnn.2011.3148
http://hdl.handle.net/10203/93447

Authors: Kim, DH Kim, Da-Hye, Shin, KH Shin, Ki-Hyun, Lee, HM Lee, Hyuck-Mo

Subject Terms: DENSITY-FUNCTIONAL THEORY, SUPPORTED GOLD CATALYSTS, TRANSITION-STATES, CLUSTERS, AU, ADSORPTION, SURFACES, TIO2(110), MOLECULES, DESIGN

Availability: http://hdl.handle.net/10203/93930

Authors: Kim, HY Kim, Hyun-You, Han, SS Han, Sang-Soo, Ryu, JH Ryu, Ji-Hoon, Lee, HM Lee, Hyuck-Mo

Subject Terms: DENSITY-FUNCTIONAL THEORY, SYNCHRONOUS-TRANSIT METHOD, OXYGEN-REDUCTION, GOLD CLUSTERS, SELECTIVE HYDROGENATION, RUTILE TIO2(110), ALLOY CATALYSTS, GAS-PHASE, AU, O-2

Availability: https://doi.org/10.1021/jp9111553
http://hdl.handle.net/10203/97104

Authors: Kim, HY Kim, Hyun-You, Kim, DH Kim, Da-Hye, Ryu, JH Ryu, Ji-Hoon, Lee, HM Lee, Hyuck-Mo

Subject Terms: DENSITY-FUNCTIONAL THEORY, SYNCHRONOUS-TRANSIT METHOD, CATALYTICALLY ACTIVE GOLD, STRUCTURAL-PROPERTIES, BIMETALLIC CLUSTERS, CARBON-MONOXIDE, 1ST PRINCIPLES, OXIDATION, NANOCLUSTERS, CATALYSTS

Availability: https://doi.org/10.1021/jp905047h
http://hdl.handle.net/10203/95232

Authors: Kim, J Kim, Joonghan, Lee, MS Lee, Yoon Sup, Ihee, H Ihee, Hyotcherl

Subject Terms: density functional theory, ab initio, chromium carbonyl, potential energy surface, bond dissociation energy

Availability: https://doi.org/10.1002/qua.21099
http://hdl.handle.net/10203/8224

Authors: Han, MJ Han, Myung-Joon, Ozaki, T, Yu, J

Subject Terms: DENSITY-FUNCTIONAL THEORY, AB-INITIO, MOLECULAR-DYNAMICS, OPTICAL-PROPERTIES, BAND THEORY, NIO, SYSTEMS, SPECTRA, ENERGY, GAS

Availability: https://doi.org/10.1103/PhysRevB.73.045110
http://hdl.handle.net/10203/93087

Authors: Kim, DH, Hwang, E, Hong, S, Kim, S Kim, Sehun

Subject Terms: Density-functional theory calculations, Germanium, Acetic acid, Chemisorption, Ge(100), Atomic and electronic structure

Availability: https://doi.org/10.1016/j.susc.2006.02.054
http://hdl.handle.net/10203/11353

Authors: Han, SS, van Duin, ACT, Goddard, WA, Lee, HM Lee, HyuckMo

Subject Terms: molecular dynamics, density functional theory, Li-H, Li-C, the reactive force field, lithium-benzene sandwich compounds, buckyball

Availability: https://doi.org/10.1021/jp051450m
http://hdl.handle.net/10203/3619
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000229296200020&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=395d0a69a77a4892902e43d8987013d5

Authors: Zhou F, Cococcioni M, Kang K, Ceder G

Subject Terms: Battery cathode, Density functional theory, LDA + U, Olivine, Redox potential

Availability: https://doi.org/10.1016/j.elecom.2004.09.007
http://hdl.handle.net/10203/20195

Authors: Lim, Hyung-Kyu(임형규)

Contributors: Kim, Hyung-Jun(김형준)

Subject Terms: density functional theory, 반응 경로, 유전율, 불순물 효과, 과전위, 일산화탄소, carbon dioxide, electrochemical reaction, carbon monoxide, overpotential, doping effect, dielectric constatn, reaction pathway, 밀도범함수이론, 이산화탄소, 전기화학반응

Availability: http://hdl.handle.net/10203/198071
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=568725&flag=t