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사진
Lee, Eok-Kyun (이억균)
교수, (화학과)
Research Area
Physical Chemistry, Theoretical Chemistry, Computational Chemistry
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    NO Title, Author(s) (Publication Title, Volume Issue, Page, Issue Date)
    1
    MolNet_Equi: A Chemically Intuitive, Rotation-Equivariant Graph Neural Network

    Kim, Jihoo; Jeong, Yoonho; Kim, Won June; et al, CHEMISTRY-AN ASIAN JOURNAL, 2024-01

    2
    Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics

    Jin, Jaehyeok; Lee, Eok Kyun; Voth, Gregory A., JOURNAL OF CHEMICAL PHYSICS, v.159, no.16, 2023-10

    3
    MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties

    Kim, Yeji; Jeong, Yoonho; Kim, Jihoo; et al, CHEMISTRY-AN ASIAN JOURNAL, v.17, no.16, 2022-08

    4
    Rotational Variance-Based Data Augmentation in 3D Graph Convolutional Network

    Kim, Jihoo; Kim, Yeji; Lee, Eok Kyun; et al, CHEMISTRY-AN ASIAN JOURNAL, v.16, no.18, pp.2610 - 2613, 2021-09

    5
    Effects of Pooling Operations on Prediction of Ligand Rotation-Dependent Protein-Ligand Binding in 3D Graph Convolutional Network

    Kim, Yeji; Kim, Jihoo; Kim, Won June; et al, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.42, no.5, pp.744 - 747, 2021-05

    6
    Layer-wise relevance propagation of InteractionNet explains protein-ligand interactions at the atom level

    Cho, Hyeoncheol; Lee, Eok-Kyun; Choi, Insung S., SCIENTIFIC REPORTS, v.10, no.1, 2020-12

    7
    uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding

    Kim, Minho; Kim, Won June; Gould, Timothy; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.142, no.5, pp.2346 - 2354, 2020-02

    8
    Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L1(0) alloys

    Han, Myung Hoon; Kim, Won June; Lee, Eok Kyun; et al, JOURNAL OF PHYSICS-CONDENSED MATTER, v.32, no.3, 2020-01

    9
    Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study

    Kim, Kang-Sahn; Kim, Changho; Karniadakis, George Em; et al, JOURNAL OF CHEMICAL PHYSICS, v.151, no.10, 2019-09

    10
    Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT plus U Methods

    Kim, Won June; Han, Myung Hoon; Lebegue, Sebastian; et al, FRONTIERS IN CHEMISTRY, v.7, 2019-02

    11
    Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids

    Kim, Kang-Sahn; Han, Myung Hoon; Kim, Changho; et al, JOURNAL OF CHEMICAL PHYSICS, v.149, no.4, 2018-07

    12
    First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on Compression Twinning Deformation Processes

    Kim, Won June; Han, Kyeong Hwan; Lee, Young Joo; et al, METALS AND MATERIALS INTERNATIONAL, v.24, no.4, pp.720 - 729, 2018-07

    13
    Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction

    Eom, Taedaehyeong; Kim, Won June; Lim, Hyung-Kyu; et al, JOURNAL OF PHYSICAL CHEMISTRY C, v.122, no.16, pp.9245 - 9254, 2018-04

    14
    Molecular hydrodynamics: Vortex formation and sound wave propagation

    Han, Kyeong Hwan; Kim, Changho; Talkner, Peter; et al, JOURNAL OF CHEMICAL PHYSICS, v.148, no.2, 2018-01

    15
    Nature of self-diffusion in two-dimensional fluids

    Choi, Bongsik; Han, Kyeong Hwan; Kim, Changho; et al, NEW JOURNAL OF PHYSICS, v.19, 2017-12

    16
    Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

    Kim, Won June; Kim, Minho; Lee, Eok-Kyun; et al, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.7, no.16, pp.3278 - 3283, 2016-08

    17
    Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction

    Kim, Kang-Sahn; Kim, Won June; Lim, Hyung Kyu; et al, ACS CATALYSIS, v.6, no.7, pp.4443 - 4448, 2016-07

    18
    Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids

    Kim, Minho; Kim, Won-June; Lee, Eok Kyun; et al, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.598 - 607, 2016-04

    19
    First-Principles Study of the alpha-beta Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways

    Kim, Won June; Han, Myung Hoon; Shin, Young-Han; et al, JOURNAL OF PHYSICAL CHEMISTRY B, v.120, no.12, pp.3240 - 3249, 2016-03

    20
    Normal versus anomalous self-diffusion in two-dimensional fluids: Memory function approach and generalized asymptotic Einstein relation

    Shin, Hyun Kyung; Choi, Bongsik; Talkner, Peter; et al, JOURNAL OF CHEMICAL PHYSICS, v.141, no.21, 2014-12

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