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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
2019-08Organic Semiconductor Cocrystal for Highly Conductive Lithium Host ElectrodePark, Jaehyun; Joo, Se Hun; Kim, Yoon-Jeong, et alARTICLE281 Organic Semiconductor Cocrystal for Highly Conductive Lithium Host Electrode
2019-08Precisely-controlled, a few layers of iron titanate inverse opal structure for enhanced photoelectrochemical water splittingZhang, Hemin; Park, Sung O.; Joo, Se Hun, et alARTICLE332 Precisely-controlled, a few layers of iron titanate inverse opal structure for enhanced photoelectrochemical water splitting
2019-08MOF × Biopolymer: Collaborative Combination of Metal-Organic Framework and Biopolymer for Advanced Anticancer TherapyKim, Kibeom; Lee, Sungmin; Jin, Eunji, et alARTICLE266 MOF × Biopolymer: Collaborative Combination of Metal-Organic Framework and Biopolymer for Advanced Anticancer Therapy
2019-08Biomimetic Superoxide Disproportionation Catalyst for Anti-Aging Lithium–Oxygen BatteriesHwang, Chihyun; Yoo, JongTae; Jung, Gwan Yeong, et alARTICLE287 Biomimetic Superoxide Disproportionation Catalyst for Anti-Aging Lithium–Oxygen Batteries
2019-08Insights into constitutional isomeric effects on donor-acceptor intermolecular arrangements in non-fullerene organic solar cellsLee, Jungho; Go, Eun Min; Dharmapurikar, Satej, et alARTICLE198 Insights into constitutional isomeric effects on donor-acceptor intermolecular arrangements in non-fullerene organic solar cells
2019-08MOF × Biopolymer: Collaborative Combination of Metal–Organic Framework and Biopolymer for Advanced Anticancer TherapyKim, Kibeom; Lee, Sungmin; Jin, Eunji, et alARTICLE39 MOF × Biopolymer: Collaborative Combination of Metal–Organic Framework and Biopolymer for Advanced Anticancer Therapy
2019-07Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsuleShin, Eunhye; Joo, Se Hun; Yeom, Min Sun, et alARTICLE202 Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule
2019-07Ordered Mesoporous Metastable α-MoC 1− x with Enhanced Water Dissociation Capability for Boosting Alkaline Hydrogen Evolution ActivityBaek, Du San; Jung, Gwan Yeong; Seo, Bora, et alARTICLE311 Ordered Mesoporous Metastable α-MoC 1− x with Enhanced Water Dissociation Capability for Boosting Alkaline Hydrogen Evolution Activity
2019-07Tuning the supramolecular chirality and optoelectronic performance of chiral perylene diimide nanowires via N-substituted side chain engineeringShang, Xiaobo; Song, Inho; Lee, Jeong Hyeon, et alARTICLE140 Tuning the supramolecular chirality and optoelectronic performance of chiral perylene diimide nanowires via N-substituted side chain engineering
2019-07Oxygen Vacancy Diffusion and Condensation in Lithium-Ion Battery Cathode MaterialsLee, Sanghan; Jin, Wooyoung; Kim, Su Hwan, et alARTICLE190 Oxygen Vacancy Diffusion and Condensation in Lithium-Ion Battery Cathode Materials
2019-06Carbon-Nanotube-Cored Cobalt Porphyrin as a 1D Nanohybrid Strategy for High-Performance Lithium-Ion Battery AnodesJeong, Kihun; Kim, Ju-Myung; Kim, Su Hwan, et alARTICLE301 Carbon-Nanotube-Cored Cobalt Porphyrin as a 1D Nanohybrid Strategy for High-Performance Lithium-Ion Battery Anodes
2019-06Conjugated Polyelectrolytes as Multifunctional Passivating and Hole-Transporting Layers for Efficient Perovskite Light-Emitting DiodesLee, Seungjin; Jang, Chung Hyeon; Nguyen, Thanh Luan, et alARTICLE255 Conjugated Polyelectrolytes as Multifunctional Passivating and Hole-Transporting Layers for Efficient Perovskite Light-Emitting Diodes
2019-06Prediction of Selective Formation of Chair- and Boat-Type 'Hydrogenated Graphene via Birch ReductionLee, Tae Kyung; Lee, Jiseok; Kwak, Sang KyuARTICLE186 Prediction of Selective Formation of Chair- and Boat-Type 'Hydrogenated Graphene via Birch Reduction
2019-06Heterochiral Doped Supramolecular Coordination Networks for High-Performance OptoelectronicsShang, Xiaobo; Song, Inho; Lee, Jeong Hyeon, et alARTICLE153 Heterochiral Doped Supramolecular Coordination Networks for High-Performance Optoelectronics
2019-05Organic Radical-Linked Covalent Triazine Framework with Paramagnetic BehaviorJiang, Yi; Oh, Inseon; Joo, Se Hun, et alARTICLE247 Organic Radical-Linked Covalent Triazine Framework with Paramagnetic Behavior
2019-04In-situ local phase-transitioned MoSe2 in La0.5Sr0.5CoO3-δ heterostructure and stable overall water electrolysis over 1000 hoursOh, Nam Khen; Kim, Changmin; Lee, Junghyun, et alARTICLE373 In-situ local phase-transitioned MoSe2 in La0.5Sr0.5CoO3-δ heterostructure and stable overall water electrolysis over 1000 hours
2019-04Solvent-Free, Single Lithium-Ion Conducting Covalent Organic FrameworksJeong, Kihun; Park, Sodam; Jung, Gwan Yeong, et alARTICLE266 Solvent-Free, Single Lithium-Ion Conducting Covalent Organic Frameworks
2019-04Deterministic growth of a sodium metal anode on a pre-patterned current collector for highly rechargeable seawater batteriesJung, Jaeho; Hwang, Dae Yeon; Kristanto, Imanuel, et alARTICLE245 Deterministic growth of a sodium metal anode on a pre-patterned current collector for highly rechargeable seawater batteries
2019-04N- and B-Codoped Graphene: A Strong Candidate To Replace Natural Peroxidase in Sensitive and Selective BioassaysKim, Min Su; Cho, Seongyeon; Joo, Se Hun, et alARTICLE170 N- and B-Codoped Graphene: A Strong Candidate To Replace Natural Peroxidase in Sensitive and Selective Bioassays
2019-02Defect-associated adsorption of monoethanolamine on TiO2(110): An alternative way to control the work function of oxide electrodeSohn, So-Dam; Kim, Su Hwan; Kwak, Sang Kyu, et alARTICLE476 Defect-associated adsorption of monoethanolamine on TiO2(110): An alternative way to control the work function of oxide electrode

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