Major Performance
Publications | Patents | Selected Presentations | Others
Publications
- H. S. Kim, S. S. Kim, H. S. Kim, & Y. Kim, “Anomalous transport properties in boron and phosphorus co-doped armchair graphene nanoribbons“, Nanotech. 27, 47LT01 (2016).
- Minsup Kim and Art E. Cho, “Incorporating QM and solvation into docking for applications to GPCR targets“, Phys. Chem. Chem. Phys. 18 28281-28289 (2016).
- Ji Hoon Park, Minsup Kim, Masaharu Shiratani, Art E. Cho, Eun Ha Choi, and Pankaj Attri, “Variation in structure of proteins by adjusting reactive oxygen and nitrogen species generated from dielectric barrier discharge jet“, Sci. Rep. 6, 35883 (2016).
- Minsup Kim and Art E. Cho, “The role of water molecules in stereoselectivity of glucose/galactose-binding protein“, Sci. Rep. 6 36807, (2016).
- Hyung-Kyu Lim, Hankyul Lee and Hyungjun Kim, “A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations“, J. Chem. Theor. Comp., 17, 5088 (2016).
- Jong Hoon Lee, Min Wook Pin, Su Ji Choi, Min Hyeok Jo, Jae Cheol Shin, Seong-Gu Hong, Seung Mi Lee, Boklae Cho, Sang Jung Ahn, Nam Woong Song, Seong-Hoon Yi, and Young Heon Kim, “Electromechanical Properties and Spontaneous Response of the Current in InAsP Nanowires“, Nano Lett., 16, 6738 (2016).
- Sang Won Jung, Juho Lee and Art E. Cho, “Elucidating the bacterial membrane disruption mechanism of human a-Defensin 5: A theoretical study“, J. Phys. Chem. B, 121, 741 (2017).
- Pankaj Attri, Jitender Gaur, Sooho Choi, Minsup Kim, Rohit Bhatia, Naresh Kumar, Ji Hoon Park, Art E. Cho, Eun Ha Choi* and Weontae Lee, “Interaction studies of carbon nanomaterials and plasma activated carbon nanomaterials solution with telomere binding protein”, Sci. Rep. 7, 2636 (2017).
- Pankaj Attri, Minsup Kim, Thapanut Sarinont, Eun Ha Choi, Hyunwoong Seo, Art E. Cho, Kazunori Koga and Masaharu Shiratani, “The protective action of osmolytes on the deleterious effects of gamma rays and atmospheric pressure plasma on protein conformational changes”, Sci. Rep. 7, 8698 (2017).
- Pankaj Attri, Minsup Kim, Eun Ha Choi, Art E. Cho, Kazunori Koga and Masaharu Shiratani, “Impact of an ionic liquid on protein thermodynamics in the presence of cold atmospheric plasma and gamma rays”, Phys. Chem. Chem. Phys. 19, 25277 (2017).
- Jiwon Jeon, Taedaehyeong Eom, EunyeongLee, Sol Kim, Sanghak Kim, Ki-Ha Hong, HyungjunKim, “Polymorphic Phase Control Mechanism of Organic Inorganic Hybrid Perovskite Engineered by Dual-Site Alloying“, J. Phys .Chem. C, 121, 9508 (2017).
- Hyung-Kyu Lim, Hyungjun Kim, “The Mechanism of Room-Temperature Ionic-Liquid-Based Electrochemical CO2 Reduction: A Review“, Molecules, 22, 536 (2017).
- Minkyu Park, Yong-Sung Kim, “Lattice Thermal Conductivity of Pristine Si Nanowires: Classical Nonequilibrium Molecular Dynamics Study“, Nanoscale and Microscale Thermophys. Eng. 21, 278 (2017).
- Seung Mi Lee, Nam-Woon Kim, In Young Jung, Chang Soo Kim, Hyunung Yu, “Structural and Vibrational Properties of Al2O3 Under Stress“, J. Nanosci. Nanotechnol. 17, 8378 (2017).
- Ji-Hwan Lee, Jongmin Yun, Taehun Lee, and Aloysius Soon, “Ab initio Surface Phase Diagram of Sn/Cu(001): Reconciling Experiments with Theory“, Phys. Rev. Appl. 8, 034010 (2017).
- Seunghun Jang, Jino Im, Min Choi, Jeong-O. Lee, Ki-jeong Kong, Hyunju Chang, “Bonding characteristics and electronic structures of the contact interfaces between group 13 metals and carbon nanotubes“, Carbon, 119, 365 (2017).
- Yun-Jae Lee, Taehun Lee an Aloysius Soon, “Over-Stoichiometry in Heavy Metal Oxies: The case of Iono-Covalent Tantalum Trioxies“, Inorg. Chem. 57, 6057 (2018).
- Yonghyuk Lee, Taehun Lee and Aloysius Soon, “Polytypism in Hexagonal Tungsten Trioxide: Insights from Ab Initio Molecular Dynamics Simulations“, J. Phys. Chem. C, 122, 21644 (2018).
- Taedaehyeong Eom, Won June Kim, Hyung-Kyu Lim, Myung Hoon Han, Kyeong Hwan Han, Eok-Kyun Lee, Sébastien Lebègue, Yun Jeong Hwang, Byoung Koun Min, and Hyungjun Kim, “Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction“, J. Phys. Chem. C, 122, 9245 (2018).
- Suji Gim, Hyung-Kyu Lim, and Hyungjun Kim, “Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level“, J. Phys. Chem. Lett. 9, 1750 (2018).
- Hankyul Lee , Hyung-Kyu Lim, and Hyungjun Kim, “Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models“, Molecules, 23, 2927 (2018).
- Xiaowei Li, Aiying Wang, and Kwang-Ryeol Lee, “Tribo-Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface“, Adv. Theory Simul. 1800157 (2018).
- Xiaowei Lia,b, Aiying Wangb, Kwang-Ryeol Leea, “Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation“, Comp. Mater. Sci. 151, 246 (2018).
- Byung-Hyun Kim, Mina Park, Gyubong Kim, Kersti Hermansson, Peter Broqvist, Heon-Jin Choi, and Kwang-Ryeol Lee, “Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain“, J. Phys. Chem. C, 122, 15279 (2018).
- Mun Sek Kim, Ji-Hyun Ryu1, Deepika, Young Rok Lim, In Wook Nah, Kwang-Ryeol Lee, Lynden A. Archer and Won Il Cho, “Langmuir–Blodgett artificial solid-electrolyte interphases for practical lithium metal batteries“, Nat. Energy, 3, 889 (2018).
- Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee, “Mechanism of Contact Pressure Induced Friction at the Amorphous Carbon / Alpha Olefin Interface“, NPJ:Comp. Mater. 4, 53 (2018).
- Seung Mi Lee∗, Min-Young Kim, and Young Heon Kim, “Electronic Structures of Strained InAsxP1−x by Density Functional Theory“, J. Nanosci. Nanotechnol. 18, 6650 (2018).
- Sang Won Jung, Han Seul Kim, Art E. Cho, and Yong-Hoon Kim, “Nitrogen Doping of Carbon Nanoelectrodes for Enhanced Control of DNA Translocation Dynamics“, ACS Appl. Mater. Interfaces, 10, 18227 (2018).
- Juho Lee, Ji Il Choi, Art E. Cho, Satish Kumar, Seung Soon Jang, and Yong-Hoon Kim, “Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotubes and Graphene Nanoribbons“, Adv. Func. Mater. 1706970 (2018).
- Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee, “Transformation of Amorphous Carbon to Graphene on Low-index Ni Surfaces During Rapid Thermal Processing: a Reactive Molecular Dynamics Study“, Phys. Chem. Chem. Phys. 21, 2271 (2019).
- Xiaowei Li, Aiying Wang, Kwang-Ryeol Lee, “Insights on Low-Friction Mechanism of Amorphous Carbon Films From Reactive Molecular Dynamics Study“, Trib. Int. 131, 567 (2019).
Patents
Selected Presentation
1st Phase Project Defense (2019.1.17)
- D1 : Thematic Simulation Web Platform for Functional Nano Particles
- D2 : Development of Advanced and Fundamental Technologies for Computational Nanoscience Web Platforms
European Materials Modeling Council (EMMC) International Workshop (2019. 2 25, Wien, Austria)
- Thematic Platform as a Multiscale Simulation Environment (Kwang-Ryeol Lee, Invited)
- SimPL: Simulation Platform Creator (Kwang-Ryeol Lee, Poster)
Others
