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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
2017-08Porous Two-Dimensional Monolayer Metal-Organic Framework Material and Its Use for the Size-Selective Separation of NanoparticlesJiang, Yi; Ryu, Gyeong Hee; Joo, Se Hun, et alARTICLE509 Porous Two-Dimensional Monolayer Metal-Organic Framework Material and Its Use for the Size-Selective Separation of Nanoparticles
2017-08Optically Tunable Plasmonic Two-Dimensional Ag Quantum Dot Arrays for Optimal Light Absorption in Polymer Solar CellsSong, Seyeong; Heo, Jungwoo; Lee, Tae Kyung, et alARTICLE446 Optically Tunable Plasmonic Two-Dimensional Ag Quantum Dot Arrays for Optimal Light Absorption in Polymer Solar Cells
2017-07Hierarchical Chitin Fibers with Aligned Nanofibrillar Architectures: A Nonwoven-Mat Separator for Lithium Metal BatteriesKim, Joong-Kwon; Kim, Do Hyeong; Joo, Se Hun, et alARTICLE738 Hierarchical Chitin Fibers with Aligned Nanofibrillar Architectures: A Nonwoven-Mat Separator for Lithium Metal Batteries
2017-07Spectral and spatial characterization of upconversion luminescent nanocrystals as nanowaveguidesXu, Wen; Lee,Tae Kyung; Moon, Byeong-Suk, et alARTICLE371 Spectral and spatial characterization of upconversion luminescent nanocrystals as nanowaveguides
2017-07Seawater battery performance enhancement enabled by a defect/edge-rich, oxygen self-doped porous carbon electrocatalystSenthilkumar, S. T.; Park, Sung O.; Kim, Junsoo, et alARTICLE636 Seawater battery performance enhancement enabled by a defect/edge-rich, oxygen self-doped porous carbon electrocatalyst
2017-07Curvature-Induced Metal-Support Interaction of an Islands-by-Islands Composite of Platinum Catalyst and Carbon Nano-onion for Durable Oxygen ReductionYang, Juchan; Kim, Su Hwan; Kwak, Sang Kyu, et alARTICLE501 Curvature-Induced Metal-Support Interaction of an Islands-by-Islands Composite of Platinum Catalyst and Carbon Nano-onion for Durable Oxygen Reduction
2017-06Mitochondria localization induced self-assembly of peptide amphiphiles for cellular dysfunctionJeena, M. T.; Palanikumar, L.; Go, Eun Min, et alARTICLE726 Mitochondria localization induced self-assembly of peptide amphiphiles for cellular dysfunction
2017-06An Oriented, Siliceous Deca-dodecasil 3R (DDR) Zeolite Film for Effective Carbon Capture: Insight into Its Hydrophobic EffectKim, Eunjoo; Hong, Sungwon; Jang, Eunhee, et alARTICLE461 An Oriented, Siliceous Deca-dodecasil 3R (DDR) Zeolite Film for Effective Carbon Capture: Insight into Its Hydrophobic Effect
2017-05Log-Rolling Block Copolymer CylindersKim, Ye Chan; Kim, Dong Hyup; Joo, Se Hun, et alARTICLE714 Log-Rolling Block Copolymer Cylinders
2017-05Role of Graphene in Water-Assisted Oxidation of Copper in Relation to Dry Transfer of GrapheneLuo, Da; You, Xueqiu; Li, Bao-Wen, et alARTICLE841 Role of Graphene in Water-Assisted Oxidation of Copper in Relation to Dry Transfer of Graphene
2017-04Polysulfide-Breathing/Dual-Conductive, Heterolayered Battery Separator Membranes Based on 0D/1D Mingled Nanomaterial Composite MatsKim, Jeong-Hoon; Jung, Gwan Yeong; Lee, Yong-Hyeok, et alARTICLE517 Polysulfide-Breathing/Dual-Conductive, Heterolayered Battery Separator Membranes Based on 0D/1D Mingled Nanomaterial Composite Mats
2017-04Facile control of nanoporosity in Cellulose Acetate using Nickel(II) nitrate additive and water pressure treatment for highly efficient battery gel separatorsLee, Woong Gi; Kim, Do Hyeong; Jeon, Woo Cheol, et alARTICLE692 Facile control of nanoporosity in Cellulose Acetate using Nickel(II) nitrate additive and water pressure treatment for highly efficient battery gel separators
2017-03Sodide and Organic Halides Effect Covalent Functionalization of Single-Layer and Bilayer GrapheneBiswal, Mandakini; Zhang, Xu; Schilter, David, et alARTICLE696 Sodide and Organic Halides Effect Covalent Functionalization of Single-Layer and Bilayer Graphene
2017-03Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive Molecular DynamicsLee, Jeong Hyeon; Kim, Jin Chul; Jeon, Woo Cheol, et alARTICLE401 Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive Molecular Dynamics
2017-02Polypyrrole-assisted oxygen electrocatalysis on perovskite oxidesLee, Dong-Gyu; Kim, Su Hwan; Joo, Se Hun, et alARTICLE835 Polypyrrole-assisted oxygen electrocatalysis on perovskite oxides
2017-02Significance of ferroelectric polarization in poly (vinylidene difluoride) binder for high-rate Li-ion diffusionSong. Woo-Jin; Joo, Se Hun; Kim, Do Hyeong, et alARTICLE928 Significance of ferroelectric polarization in poly (vinylidene difluoride) binder for high-rate Li-ion diffusion
2017-02Carambola-shaped VO2 nanostructures: a binder-free air electrode for an aqueous Na-air batteryKhan, Ziyauddin; Senthilkumar, B; Park, Sung O, et alARTICLE632 Carambola-shaped VO2 nanostructures: a binder-free air electrode for an aqueous Na-air battery
2017-01Atomic Scale Study on Growth and Heteroepitaxy of ZnO Monolayer on GrapheneHong, Hyo-Ki; Jo, Junhyeon; Hwang, Daeyeon, et alARTICLE942 Atomic Scale Study on Growth and Heteroepitaxy of ZnO Monolayer on Graphene
2016-12Enclathration of CHF3 and C2F6 molecules in gas hydrates for potential application in fluorinated gas (F-gas) separationKim, Eunae; Shin, Eunhye; Ko, Gyeol, et alARTICLE860 Enclathration of CHF3 and C2F6 molecules in gas hydrates for potential application in fluorinated gas (F-gas) separation
2016-11Stereoselective Inhibitors Based on Nonpolar Hydrocarbons for Polar Organic CrystalsKim, Jun-Yeong; Lee, Seung-Heon; Choi, In Young, et alARTICLE470 Stereoselective Inhibitors Based on Nonpolar Hydrocarbons for Polar Organic Crystals

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