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Kwak, Sang Kyu (곽상규)

Department
School of Energy and Chemical Engineering(에너지화학공학과)
Website
http://home.unist.ac.kr/professor/skkwak/
Lab
Kyu’s MolSim Lab @ UNIST (분자 모델링 및 전산모사 연구실)
Research Keywords
다차원 분자모델링 및 전산모사, 밀도범함수이론, 분자동역학, 몬테카를로 전산모사, 조립질 전산모사, 연속제 전산모사, 열역학, 통계역학, 분자물리, 다차원분자모델링, Multiscale Molecular Modeling and Simulation, Density Functional Theory, Molecular Dynamics, Monte Carlo Simulation, Coarse-grained Simulation, Continuum Simulation, Thermodynamics, Statistical Mechanics, Molecular Physics
Research Interests
Multiscale molecular modeling and simulation is being used in a variety of research fields, owing to the advantage of being able to describe macroscopic phenomena through investigating molecular behavior at the atomic level. In conjunction with the development of computation technology and computer performance, the development of computer simulation research methodology is accelerating, and is particularly actively used in research fields related to nano and biomaterials. Through computer simulation theories and techniques that have been developed over the past decades, precise observations of phenomena occurring at the atomic scale can be gradually expanded to the level of experimental special and temporal scale. Thus, the current research trend is changing from experiment-oriented research to collaboration with computational research or even leading research prior to experiment. In line with these research trends, our lab conducts various theoretical researches in multidimensional levels on a wide range of topics such as energy and materials.
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Issue DateTitleAuthor(s)TypeViewAltmetrics
2021-05High performance H2O2 production achieved by sulfur-doped carbon on CdS photocatalyst via inhibiting reverse H2O2 decompositionLee, Jae Hwa; Cho, Hyeonjin; Park, Sung O, et alARTICLE99 High performance H2O2 production achieved by sulfur-doped carbon on CdS photocatalyst via inhibiting reverse H2O2 decomposition
2021-04Solid Solution of Semiconducting Contorted Small Molecules for High-Performance Li/Na-Ion Host ElectrodesPark, Jaehyun; Park, Ju Hyun; Yang, Minseok, et alARTICLE88 Solid Solution of Semiconducting Contorted Small Molecules for High-Performance Li/Na-Ion Host Electrodes
2021-04Aqueous eutectic lithium-ion electrolytes for wide-temperature operationKim, Hong-I; Shin, Eunhye; Kim, Seung-Hyeok, et alARTICLE80 Aqueous eutectic lithium-ion electrolytes for wide-temperature operation
2021-04Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storageRyu, Jaegeon; Bok, Taesoo; Joo, Se Hun, et alARTICLE163 Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storage
2021-04A dismutase-biomimetic bifunctional mobile catalyst for anti-aging lithium-oxygen batteriesKim, Jonghak; Jung, Gwan Yeong; Hwang, Chihyun, et alARTICLE21 A dismutase-biomimetic bifunctional mobile catalyst for anti-aging lithium-oxygen batteries
2021-03Rational surface modification of ZnO with siloxane polymers for room-temperature-operated thin-film transistor-based gas sensorsJang, Moonjeong; Lee, Juyeon; Park, Se Yeon, et alARTICLE54 Rational surface modification of ZnO with siloxane polymers for room-temperature-operated thin-film transistor-based gas sensors
2021-03Bay-Substitution Effect of Perylene Diimides on Supramolecular Chirality and Optoelectronic Properties of Their Self-Assembled NanostructuresShang, Xiaobo; Ahn, Jaeyong; Lee, Jeong Hyeon, et alARTICLE3 Bay-Substitution Effect of Perylene Diimides on Supramolecular Chirality and Optoelectronic Properties of Their Self-Assembled Nanostructures
2021-02Replacing conventional battery electrolyte additives with dioxolone derivatives for high-energy-density lithium-ion batteriesPark, Sewon; Jeong, Seo Yeong; Lee, Tae Kyung, et alARTICLE100 Replacing conventional battery electrolyte additives with dioxolone derivatives for high-energy-density lithium-ion batteries
2021-02Molecularly Smooth and Conformal Nanocoating by Amine-Mediated Redox Modulation of CatecholKim, Hyunhong; Kim, Hyeonjung; Kim, Su Hwan, et alARTICLE13 Molecularly Smooth and Conformal Nanocoating by Amine-Mediated Redox Modulation of Catechol
2021-02First-Principles Design of Rutile Oxide Heterostructures for Oxygen Evolution ReactionsLim, Hyeong Yong; Park, Sung O.; Kim, Su Hwan, et alARTICLE9 First-Principles Design of Rutile Oxide Heterostructures for Oxygen Evolution Reactions
2021-01Dynamic Multi-modal Holograms of Conjugated Organogels via Dithering Mask LithographyOh, Jongwon; Baek, Daehye; Lee, Tae Kyung, et alARTICLE530 Dynamic Multi-modal Holograms of Conjugated Organogels via Dithering Mask Lithography
2021-01A novel approach to prepare Cu(I)Zn@MIL-100(Fe) adsorbent with high CO adsorption capacity, CO/CO2 selectivity and stability via controlled host-guest redox reactionLe, Van Nhieu; Vo, The Ky; Lee, Jeong Hyeon, et alARTICLE35 A novel approach to prepare Cu(I)Zn@MIL-100(Fe) adsorbent with high CO adsorption capacity, CO/CO2 selectivity and stability via controlled host-guest redox reaction
2021-01Chemical Stability and Degradation Mechanism of Solid Electrolytes/Aqueous Media at a Steady State for Long-Lasting Sodium BatteriesWi, Tae-Ung; Lee, Chanhee; Rahman, M. Fahmi, et alARTICLE58 Chemical Stability and Degradation Mechanism of Solid Electrolytes/Aqueous Media at a Steady State for Long-Lasting Sodium Batteries
2020-12Facile Microfluidic Fabrication of 3D hydrogel SERS Substrate with High Reusability and Reproducibility via Programmable Maskless Flow MicrolithographyShin, Yoonkyung; Jeon, Inkyu; You, Younghoon, et alARTICLE93 Facile Microfluidic Fabrication of 3D hydrogel SERS Substrate with High Reusability and Reproducibility via Programmable Maskless Flow Microlithography
2020-12Defect-Induced in Situ Atomic Doping in Transition Metal Dichalcogenides via Liquid-Phase Synthesis toward Efficient Electrochemical ActivityLee, Junghyun; Heo, Jungwoo; Lim, Hyeong Yong, et alARTICLE87 Defect-Induced in Situ Atomic Doping in Transition Metal Dichalcogenides via Liquid-Phase Synthesis toward Efficient Electrochemical Activity
2020-12Infrared emitting material using infrared wavelength manipulationLim, Taekyung; Lee, Tae Kyung; Jeong, Sang-Mi, et alARTICLE31 Infrared emitting material using infrared wavelength manipulation
2020-12"Majority-Rules" Effect on Supramolecular Chirality and Optoelectronic Properties of Chiral Tetrachloro-Perylene DiimidesShang, Xiaobo; Song, Inho; Han, Myeonggeun, et alARTICLE39 "Majority-Rules" Effect on Supramolecular Chirality and Optoelectronic Properties of Chiral Tetrachloro-Perylene Diimides
2020-11Effect of framework rigidity in metal-organic frameworks for adsorptive separation of ethane/ethyleneCho, Kyung Ho; Yoon, Ji Woong; Lee, Jeong Hyeon, et alARTICLE62 Effect of framework rigidity in metal-organic frameworks for adsorptive separation of ethane/ethylene
2020-11A single-ion conducting covalent organic framework for aqueous rechargeable Zn-ion batteriesPark, Sodam; Kristanto, Imanuel; Jung, Gwan Yeong, et alARTICLE47 A single-ion conducting covalent organic framework for aqueous rechargeable Zn-ion batteries
2020-11Highly Efficient Reductive Catalytic Fractionation of Lignocellulosic Biomass over Extremely Low-Loaded Pd CatalystsPark, Jaeyong; Cahyadi, Handi Setiadi; Mushtaq, Umair, et alARTICLE80 Highly Efficient Reductive Catalytic Fractionation of Lignocellulosic Biomass over Extremely Low-Loaded Pd Catalysts

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