사진

  • ResearcherID
  • ResearchGate
  • ORCiD
  • Scopus
  • Google Citations

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.
This table browses all dspace content
Issue DateTitleAuthor(s)TypeViewAltmetrics
2022-01Understanding lithium, sodium, and potassium storage mechanisms in silicon oxycarbideChandra, Christian; Devina, Winda; Cahyadi, Handi Setiadi, et alARTICLE31 Understanding lithium, sodium, and potassium storage mechanisms in silicon oxycarbide
2021-09Role of intercalated water in calcium hydroxide interlayers for carbonation reactionPark, Ju Hyun; Kim, Sun Ha; Kim, Jin Chul, et alARTICLE31 Role of intercalated water in calcium hydroxide interlayers for carbonation reaction
2021-09Substrate-independent three-dimensional polymer nanosheets induced by solution castingPark, Cheol Hun; Go, Eun Min; Lee, Kyung Min, et alARTICLE60 Substrate-independent three-dimensional polymer nanosheets induced by solution casting
2021-09Crystalline chlorinated contorted hexabenzocoronene: a universal organic anode for advanced alkali-ion batteriesEom, Kijoo; Kang, Minsung; Park, Ju Hyun, et alARTICLE16 Crystalline chlorinated contorted hexabenzocoronene: a universal organic anode for advanced alkali-ion batteries
2021-09Intramitochondrial Disulfide Polymerization Controls Cancer Cell FateKim, Sangpil; Jana, Batakrishna; Go, Eun Min, et alARTICLE19 Intramitochondrial Disulfide Polymerization Controls Cancer Cell Fate
2021-08Unassisted photocatalytic H2O2 production under visible light by fluorinated polymer-TiO2 heterojunctionHong, Yerin; Cho, Yongjoon; Go, Eun Min, et alARTICLE55 Unassisted photocatalytic H2O2 production under visible light by fluorinated polymer-TiO2 heterojunction
2021-08Double activation of oxygen intermediates of oxygen reduction reaction by dual inorganic/organic hybrid electrocatalystsLee, Dong-Gyu; Kim, Su Hwan; Lee, Jiyun, et alARTICLE30 Double activation of oxygen intermediates of oxygen reduction reaction by dual inorganic/organic hybrid electrocatalysts
2021-08RuO2-Ru/H beta zeolite catalyst for high-yield direct conversion of xylose to tetrahydrofurfuryl alcoholInsyani, Rizki; Barus, Amsalia Florence; Gunawan, Ricky, et alARTICLE23 RuO2-Ru/H beta zeolite catalyst for high-yield direct conversion of xylose to tetrahydrofurfuryl alcohol
2021-08Liquid-Based Janus Electrolyte for Sustainable Redox Mediation in Lithium-Oxygen BatteriesKo, Youngmin; Kim, Hong-, I; Cho, Sung-Ju, et alARTICLE10 Liquid-Based Janus Electrolyte for Sustainable Redox Mediation in Lithium-Oxygen Batteries
2021-07Catalyst- and Solvent-Free Synthesis of a Chemically Stable Aza-Bridged Bis(phenanthroline) Macrocycle-Linked Covalent Organic FrameworkJiang, Yi; Jung, Hyeonjung; Joo, Se Hun, et alARTICLE56 Catalyst- and Solvent-Free Synthesis of a Chemically Stable Aza-Bridged Bis(phenanthroline) Macrocycle-Linked Covalent Organic Framework
2021-07Pore control of Al-based MIL-53 isomorphs for the preferential capture of ethane in an ethane/ethylene mixtureCho, Kyung Ho; Yoon, Ji Woong; Lee, Jeong Hyeon, et alARTICLE23 Pore control of Al-based MIL-53 isomorphs for the preferential capture of ethane in an ethane/ethylene mixture
2021-07Strategic Approach for Enhancing Sensitivity of Ammonia Gas Detection: Molecular Design Rule and Morphology Optimization for Stable Radical Anion Formation of Rylene Diimide SemiconductorsOh, Byeong M.; Park, Sung-Ha; Lee, Jeong Hyeon, et alARTICLE22 Strategic Approach for Enhancing Sensitivity of Ammonia Gas Detection: Molecular Design Rule and Morphology Optimization for Stable Radical Anion Formation of Rylene Diimide Semiconductors
2021-07Continuous-wave upconversion lasing with a sub-10 W cm(-2) threshold enabled by atomic disorder in the host matrixMoon, Byeong-Seok; Lee, Tae Kyung; Jeon, Woo Cheol, et alARTICLE50 Continuous-wave upconversion lasing with a sub-10 W cm(-2) threshold enabled by atomic disorder in the host matrix
2021-07Synthesis of Monocarboxylic Acids via Direct CO2 Conversion over Ni-Zn Intermetallic CatalystsSibi, Malayil Gopalan; Verma, Deepak; Setiyadi, Handi Cayadi, et alARTICLE21 Synthesis of Monocarboxylic Acids via Direct CO2 Conversion over Ni-Zn Intermetallic Catalysts
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 alARTICLE186 High performance H2O2 production achieved by sulfur-doped carbon on CdS photocatalyst via inhibiting reverse H2O2 decomposition
2021-05Density Functional Theory Investigation of the Conversion of 5-(Hydroxymethyl)furfural into 2,5-Dimethylfuran over the Pd(111), Cu(111), and Cu3Pd(111) SurfacesGunawan, Ricky; Cahyadi, Handi Setiadi; Insyani, Rizki, et alARTICLE36 Density Functional Theory Investigation of the Conversion of 5-(Hydroxymethyl)furfural into 2,5-Dimethylfuran over the Pd(111), Cu(111), and Cu3Pd(111) Surfaces
2021-05Topochemical Intercalation of Graphitic Carbon Nitride with Alkali Metals in EthylenediamineZhang, Hanyang; Park, Sung O.; Seo, Jae Hong, et alARTICLE32 Topochemical Intercalation of Graphitic Carbon Nitride with Alkali Metals in Ethylenediamine
2021-05Micro-/nano-sized multifunctional heterochiral metal-organic frameworks for high-performance visible-blind UV photodetectorsShang, Xiaobo; Song, Inho; Jung, Gwan Yeong, et alARTICLE42 Micro-/nano-sized multifunctional heterochiral metal-organic frameworks for high-performance visible-blind UV photodetectors
2021-04Solid Solution of Semiconducting Contorted Small Molecules for High-Performance Li/Na-Ion Host ElectrodesPark, Jaehyun; Park, Ju Hyun; Yang, Minseok, et alARTICLE181 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 alARTICLE184 Aqueous eutectic lithium-ion electrolytes for wide-temperature operation

MENU