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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
2019-02Synergistic interaction of perovskite oxides and N-doped graphene in versatile electrocatalystBu, Yunfei; Jang, Haeseong; Gwon, Ohhun, et alARTICLE407 Synergistic interaction of perovskite oxides and N-doped graphene in versatile electrocatalyst
2019-02Monolithic heterojunction quasi-solid-state battery electrolytes based on thermodynamically immiscible dual phasesCho, Sung-Ju; Jung, Gwan Yeong; Kim, Su Hwan, et alARTICLE237 Monolithic heterojunction quasi-solid-state battery electrolytes based on thermodynamically immiscible dual phases
2019-01A High-Capacity, Reversible Liquid Organic Hydrogen Carrier: H2-Release Properties and an Application to a Fuel CellJang, Munjeong; Jo, Young Suk; Lee, Won Jong, et alARTICLE242 A High-Capacity, Reversible Liquid Organic Hydrogen Carrier: H2-Release Properties and an Application to a Fuel Cell
2019-01Heterogeneous Co-N/C Electrocatalysts with Controlled Cobalt Site Densities for the Hydrogen Evolution Reaction: Structure-Activity Correlations and Kinetic InsightsSa, Young Jin; Park, Sung O.; Jung, Gwan Yeong, et alARTICLE353 Heterogeneous Co-N/C Electrocatalysts with Controlled Cobalt Site Densities for the Hydrogen Evolution Reaction: Structure-Activity Correlations and Kinetic Insights
2018-12Capacitive Organic Anode Based on Fluorinated-Contorted Hexabenzocoronene: Applicable to Lithium-Ion and Sodium-Ion Storage CellsPark, Jaehyun; Lee, Cheol Woo; Park, Ju Hyun, et alARTICLE503 Capacitive Organic Anode Based on Fluorinated-Contorted Hexabenzocoronene: Applicable to Lithium-Ion and Sodium-Ion Storage Cells
2018-12A metal-ion-chelating organogel electrolyte for Le Chatelier depression of Mn3+ disproportionation of lithium manganese oxide spinelCho, Yoon-Gyo; Jung, Seo-Hyun; Joo, Se Hun, et alARTICLE395 A metal-ion-chelating organogel electrolyte for Le Chatelier depression of Mn3+ disproportionation of lithium manganese oxide spinel
2018-12Binary N,S-doped carbon nanospheres from bio-inspired artificial melanosomes: A route to efficient air electrodes for seawater batteriesKhan, Ziyauddin; Park, Sung O.; Yang, Juchan, et alARTICLE413 Binary N,S-doped carbon nanospheres from bio-inspired artificial melanosomes: A route to efficient air electrodes for seawater batteries
2018-12Hydrothermal Synthesis of Composition- and Morphology-Tunable Polyimide-Based MicroparticlesKim, Taehyung; Park, Byeongho; Lee, Kyung Min, et alARTICLE274 Hydrothermal Synthesis of Composition- and Morphology-Tunable Polyimide-Based Microparticles
2018-11Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumptionRiaz, Asim; Verma, Deepak; Zeb, Hassan, et alARTICLE316 Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumption
2018-11A Ternary Ni46Co40Fe14 Nanoalloy‐Based Oxygen Electrocatalyst for Highly Efficient Rechargeable Zinc–Air BatteriesNam, Gyutae; Son, Yeonguk; Park, Sung O, et alARTICLE320 A Ternary Ni46Co40Fe14 Nanoalloy‐Based Oxygen Electrocatalyst for Highly Efficient Rechargeable Zinc–Air Batteries
2018-10Reversible, Full-Color Luminescence by Post-treatment of Perovskite NanocrystalsYoon, Yung Jin; Lee, Kang Taek; Lee, Tae Kyung, et alARTICLE594 Reversible, Full-Color Luminescence by Post-treatment of Perovskite Nanocrystals
2018-10Reliable seawater battery anode: controlled sodium nucleation via deactivation of the current collector surfaceKim, Do Hyeong; Choi, Hongkyw; Hwang, Dae Yeon, et alARTICLE540 Reliable seawater battery anode: controlled sodium nucleation via deactivation of the current collector surface
2018-10Contact Angle Analysis for the Prediction of Defect States of Graphene Grafted with Functional GroupsBong, Jihye; Park, Ju Hyun; Lim, Taekyung, et alARTICLE422 Contact Angle Analysis for the Prediction of Defect States of Graphene Grafted with Functional Groups
2018-10Synthesis of Cu7S4 nanoparticles: Role of halide ions, calculation, and electrochemical propertiesTang, Zengmin; Park, Ju Hyun; Kim, Su Hwan, et alARTICLE247 Synthesis of Cu7S4 nanoparticles: Role of halide ions, calculation, and electrochemical properties
2018-10Correlation of Low-Index Facets to Active Sites in Micrometer-Sized Polyhedral Pyrochlore ElectrocatalystPark, Joohyuk; Shirai, Manabu; Jung, Gwan Yeong, et alARTICLE298 Correlation of Low-Index Facets to Active Sites in Micrometer-Sized Polyhedral Pyrochlore Electrocatalyst
2018-10Cloaking nanoparticles with protein corona shield for targeted drug deliveryOh, Jun Yong; Kim, Hansol; Palanikumar, L, et alARTICLE482 Cloaking nanoparticles with protein corona shield for targeted drug delivery
2018-10Highly Enantioselective Graphene-Based Chemical Sensors Prepared by Chiral Noncovalent FunctionalizationShang, Xiaobo; Park, Cheol Hee; Jung, Gwan Yeong, et alARTICLE399 Highly Enantioselective Graphene-Based Chemical Sensors Prepared by Chiral Noncovalent Functionalization
2018-09Distinct hydrophobic-hydrophilic dual interactions occurring in the clathrate hydrates of 3,3-dimethyl-1-butanol with help gasesMoon, Seokyoon; Park, Sung O.; Ahn, Yun-Ho, et alARTICLE422 Distinct hydrophobic-hydrophilic dual interactions occurring in the clathrate hydrates of 3,3-dimethyl-1-butanol with help gases
2018-09Chiral self-sorted multifunctional supramolecular biocoordination polymers and their applications in sensorsShang, Xiaobo; Song, Inho; Jung, Gwan Yeong, et alARTICLE283 Chiral self-sorted multifunctional supramolecular biocoordination polymers and their applications in sensors
2018-09Edge-Terminated MoS2 Nanoassembled Electrocatalyst via In Situ Hybridization with 3D Carbon NetworkChung, Dong Young; Yoo, Ji Mun; Park, Subin, et alARTICLE248 Edge-Terminated MoS2 Nanoassembled Electrocatalyst via In Situ Hybridization with 3D Carbon Network

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