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Kim, Kwang S.

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A sparse Bayesian Committee Machine potential for oxygen-containing organic compounds File

Willow, Soohaeng Yoo , Kim, Seungwon , Yang, D. ChangMo , Ha, Miran , Hajibabaei, Amir , Yang, Jung Woon , Kim, Kwang S. , Myung, Chang Woo

Article Issue Date2025-06 View0

Unlocking the catalytic potential of iMXenes: selective electrochemical CO2 reduction for methane production File

Anand, Rohit , Zafari, Mohammad , Gupta, Vishal , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2025-02 View7

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems File

Yoo, Soohaeng , Hajibabaei, Amir , Ha, Miran , Yang, David ChangMo , Myung, Chang Woo , Min, Seung Kyu , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2024-12 View33

Active sparse Bayesian committee machine potential for isothermal-isobaric molecular dynamics simulations File

Willow, Soohaeng Yoo , Kim, Dong Geon , Sundheep, R. , Hajibabaei, Amir , Kim, Kwang S. , Myung, Chang Woo

Article Issue Date2024-07 View51

Progress in Single/Multi Atoms and 2D-Nanomaterials for Electro/Photocatalytic Nitrogen Reduction: Experimental, Computational and Machine Leaning Developments File

Singh, Aditya Narayan , Anand, Rohit , Zafari, Mohammad , Ha, Miran , Kim, Kwang S.

Article Issue Date2024-07 View51

Single-atom catalysts supported on a hybrid structure of boron nitride/graphene for efficient nitrogen fixation via synergistic interfacial interactions File

Zafari, Mohammad , Anand, Rohit , Nissimagoudar, Arun S. , Ha, Miran , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2024-01 View56

Computation-aided design of oxygen-ligand-steered single-atom catalysts: Sewing unzipped carbon nanotubes File

Kim, Dong Yeon , Jeong, Da Sol , Thangavel, Pandiarajan , Ha, Miran , Hwang, Hyuntae , Park, Yoo-Jong , Shin, Tae Joo , Seo, Dong-Hwa , Shin, Hyeon Suk , Kim, Kwang S.

Article Issue Date2023-11 View67

High-Performing Atomic Electrocatalyst for Chlorine Evolution Reaction File

Ha, Miran , Thangavel, Pandiarajan , Dang, Ngoc Kim , Kim, Dong Yeon , Sultan, Siraj , Lee, Jae Sung , Kim, Kwang S.

Article Issue Date2023-05 View57

Dual Interface Passivation in Mixed-Halide Perovskite Solar Cells by Bilateral Amine File

Kajal, Sandeep , Jang, Hyungsu , Anand, Rohit , Shin, Yun Seop , Son, Jung Geon , Jung, Jae Woong , Kim, Jin Young , Kim, Kwang S.

Article Issue Date2023-04 View93

Engineering Pt Coordination Environment with Atomically Dispersed Transition Metal Sites Toward Superior Hydrogen Evolution File

Jin, Haiyan , Ha, Miran , Kim, Min Gyu , Lee, Jong Hoon , Kim, Kwang S.

Article Issue Date2023-03 View56

Coordination modulated passivation for stable organic-inorganic perovskite solar cells File

Kajal, Sandeep , Jeong, Jaeki , Seo, Jongdeuk , Anand, Rohit , Kim, YeonJu , Bhaskararao, Bangaru , Park, Chan Beom , Yeop, Jiwoo , Hagdfeldt, Anders , Kim, Jin Young , et al

Article Issue Date2023-01 View73

Challenges, Opportunities, and Prospects in Metal Halide Perovskites from Theoretical and Machine Learning Perspectives File

Myung, Chang Woo , Hajibabaei, Amir , Cha, Ji-Hyun , Ha, Miran , Kim, Junu , Kim, Kwang S.

Article Issue Date2022-12 View60

Transition metal single atom embedded GaN monolayer surface for efficient and selective CO2 electroreduction File

Umer, Muhammad , Umer, Sohaib , Anand, Rohit , Mun, Jinhong , Zafari, Mohammad , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2022-11 View60

Doped MXene combinations as highly efficient bifunctional and multifunctional catalysts for water splitting and metal-air batteries File

Anand, Rohit , Ram, Babu , Umer, Muhammad , Zafari, Mohammad , Umer, Sohaib , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2022-11 View64

Upconversion and multiexciton generation in organic Mn(II) complex boost the quantum yield to > 100% File

Jana, Atanu , Myung, Chang Woo , Sree, Vijaya Gopalan , Kim, Kwang S.

Article Issue Date2022-10 View40

Ir and NHC Dual Chiral Synergetic Catalysis: Mechanism and Stereoselectivity in gamma-Butyrolactone Formation File

Bhaskararao, Bangaru , Rotella, Madeline E. , Kim, Dong Yeon , Kee, Jung-Min , Kim, Kwang Soo , Kozlowski, Marisa C.

Article Issue Date2022-08 View67

Al-Doping Driven Suppression of Capacity and Voltage Fadings in 4d-Element Containing Li-Ion-Battery Cathode Materials: Machine Learning and Density Functional Theory File

Ha, Miran , Hajibabaei, Amir , Kim, Dong Yeon , Singh, Aditya Narayan , Yun, Jeonghun , Myung, Chang Woo , Kim, Kwang S.

Article Issue Date2022-08 View45

Crystalline-amorphous interface of mesoporous Ni2P @ FePOxHy for oxygen evolution at high current density in alkaline-anion-exchange-membrane water-electrolyzer File

Meena, Abhishek , Thangavel, Pandiarajan , Jeong, Da Sol , Singh, Aditya Narayan , Jana, Atanu , Im, Hyunsik , Nguyen, Duc Anh , Kim, Kwang S.

Article Issue Date2022-06 View40

Fast atomic structure optimization with on-the-fly sparse Gaussian process potentials * File

Hajibabaei, Amir , Umer, Muhammad , Anand, Rohit , Ha, Miran , Kim, Kwang S.

Article Issue Date2022-06 View46

Sparse Gaussian Process Regression-Based Machine Learned First-Principles Force-Fields for Saturated, Olefinic, and Aromatic Hydrocarbons File File

Ha, Miran , Hajibabaei, Amir , Pourasad, Saeed , Kim, Kwang S.

Article Issue Date2022-05 View30

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