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A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution File

Kwon, Soonchul , Choi, Ji Il , Lee, Seung Geol , Jang, Seung Soon

Article Issue Date2014-12 View188

A DFT investigation on bi-functional {1 2 1} faceted orthorhombic β−Sb2O3 for water splitting application File File

Barve, Harshada A. , Deshmukh, Rupali R. , Shaikh, Zeenat A. , Ghule, Balaji G. , Shaikh, Shoyebmohamad F. , Jang, Ji-Hyun , Mane, Rajaram S. , Gunturu, Krishna Chaitanya

Article Issue Date2025-07 View9

Accelerated discovery of OER catalysts in Pnma perovskites via machine learning with minimal DFT structure relaxation File

Kim, Chanseok , Yoon, Mina , Lee, Jun Hee

Article Issue Date2026-01 View37

Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an α-Fe2O3 (0001) surface File

Lee, Ji Hye , Choe, Youngson , Lee, Seung Geol

Article Issue Date2017-09 View157

Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach File

Lee, Ji Hye , Kang, Sung Gu , Moon, Hye Sook , Park, Hyun , Kim, Ii Tae , Lee, Seung Geol

Article Issue Date2015-10 View172

Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries File

Lee, Ji Hye , Kang, Sung Gu , Kim, Il Tae , Kwon, Soonchul , Lee, Inwon , Lee, Seung Geol

Article Issue Date2016-03 View182

Adsorption of carboxylate on calcium carbonate (10 (1)over-bar 4) surface: Molecular simulation approach File

Chun, Byeong Jae , Lee, Seung Geol , Choi, Ji Il , Jang, Seung Soon

Article Issue Date2015-06 View167

Adsorption of β-D-glucose and cellobiose on kaolinite surfaces: Density functional theory (DFT) approach File

Lee, Seung Geol , Choi, Ji Il , Koh, Wonsang , Jang, Seung Soon

Article Issue Date2013-01 View175

Atomic interface structure and electronic properties at nanoscale rotated crystal in Ga2O3 homoepitaxial film File

Ngo, Trong Si , Hong, Soon-Ku , Kim, Hyeon Woo , Cho, Sung Beom , Kim, Young Heon , Vuong, Nguyen Quoc , Jeong, Hu Young , Hayyak, Raouf , Iqbal, Taswar , Jeon, Dae-Woo , et al

Article Issue Date2025-09 View86

Atomic layer deposition of tungsten and tungsten-based compounds using WCl5 and various reactants selected by density functional theory File File

Lee, Minyoung , Hidayat, Romel , Nandi, Dip K. , Kim, Tae Hyun , Kim, Yewon , Kim, Seongyoon , Lee, Won -Jun , Kim, Soo-Hyun

Article Issue Date2021-10 View261

Atomic Layers of Ruthenium Oxide Coupled with Mo2TiC2Tx MXene for Exceptionally High Catalytic Activity Toward Water Oxidation File

Tiwari, Jitendra N. , Umer, Muhammad , Bhaskaran, Gokul , Umer, Sohaib , Lee, Geunsik , Kim, Min Gyu , Lee, Han-Koo , Kumar, Krishan , Vilian, A.T. Ezhil , Huh, Yun Suk , et al

Article Issue Date2023-12 View247

Atomistic insights on hydrogen plasma treatment for stabilizing High-k/Si interface File File

Kim, Byungjo , Kim, Muyoung , Yoo, Suyoung , Nam, Sang Ki

Article Issue Date2022-08 View144

Atomistic kinetic Monte Carlo simulation on atomic layer deposition of TiN thin film File

Kim, Sangtae , An, Hyungmin , Oh, Sangmin , Jung, Jisu , Kim, Byungjo , Nam, Sang Ki , Han, Seungwu

Article Issue Date2022-10 View215

Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach File

Pham, Nguyet N. T. , Kang, Sung Gu , Kim, Hyoung-Juhn , Pak, Chanho , Han, Byungchan , Lee, Seung Geol

Article Issue Date2021-01 View215

CO2 Adsorption on H2O-Saturated BaO(1 0 0) and Induced Barium Surface Dissociation File

Kwon, Soonchul , Lee, Seung Geol , Chung, Eunhyea , Lee, Wang Ro

Article Issue Date2015-01 View191

Combined molecular dynamics simulations and reaction kinetics study on wettability of trimethylsilyl functionalized silicon surfaces File

Jeong, Hyunhak , Kim, Byungjo , Park, Taeuk , Yoo, Suyoung , Nam, Sang Ki

Article Issue Date2022-12 View116

Copper-antimony-red phosphorus composites as promising anode materials for sodium-ion batteries File

Mun, Yoo Seok , Yoon, Younghoon , Hur, Jaehyun , Park, Min Sang , Bae, Joonwon , Kim, Ji Hyeon , Yoon, Young Soo , Yoo, In Sang , Lee, Seung Geol , Kim, Il Tae

Article Issue Date2017-09 View175

D-band modulated bifunctional PdSn alloy nanozymes for advanced dual-mode biosensing File

Zhang, Jie , Wang, Zhaoying , Li, Changqing , Tang, Feng , Wang, Shuangna , Xing, Shuo , Sun, Xiaofei , Chen, Ning , Li, Zhongping , Zhang, Shuai , et al

Article Issue Date2025-12 View44

Density Functional Theory Study of Silolodithiophene Thiophenepyrrolopyrroledione-based Small Molecules: The Effect of Alkyl Side Chain Length in Electron Donor Materials File

Seo, Dongkyun , Yoon, Youngwoon , Yeo, Hak Min , Lee, Kyung-Koo , Kim, BongSoo , Kwak, Kyungwon

Article Issue Date2015-02 View137

Density functional theory study on the reducing agents for atomic layer deposition of tungsten using tungsten chloride precursor File

Hidayat, Romel , Chowdhury, Tanzia , Kim, Yewon , Kim, Seongyoon , Mayangsari, Tirta Rona , Kim, Soo-Hyun , Lee, Won-Jun

Article Issue Date2021-02 View98

Distinct hydrophobic-hydrophilic dual interactions occurring in the clathrate hydrates of 3,3-dimethyl-1-butanol with help gases File

Moon, Seokyoon , Park, Sung O. , Ahn, Yun-Ho , Kim, Heejoong , Shin, Eunhye , Hong, Sujin , Lee, Yunseok , Kwak, Sang Kyu , Park, Youngjune

Article Issue Date2018-09 View177

Double-Spiral Hexagonal Boron Nitride and Shear Strained Coalescence Boundary File

Park, Hyo Ju , Tay, Roland Yingjie , Wang, Xiao , Zhao, Wen , Kim, Jung Hwa , Ruoff, Rodney S. , Ding, Feng , Teo, Edwin Hang Tong , Lee, Zonghoon

Article Issue Date2019-07 View147

Effects of sulfur substitution in amorphous InGaZnO4: optical properties and first-principles calculations File

Kim, Junghwan , Hiramatsu, Hidenori , Hosono, Hideo , Kamiya, Toshio

Article Issue Date2015-07 View103

Exploring two-dimensional carbides as highly active catalysts for the oxygen reduction reaction: A density functional theory approach File

Guo, Hengquan , Kang, Sung Gu , Lee, Seung Geol

Article Issue Date2022-10 View168

Finding and characterization of an energetically favorable cubic Ce0.75Zr0.25O2 solid solution using genetic algorithm and density functional theory File

Kim, Jason , Kim, Dae-Hee , Kim, Ji-Su , Kim, Yeong-Cheol

Article Issue Date2017-10 View140

High-performance Fe5C2@CMK-3 nanocatalyst for selective and high-yield production of gasoline-range hydrocarbons File

Kang, Shin Wook , Kim, Kyeounghak , Chun, Dong Hyun , Yang, Jung-I , Lee, Ho-Tae , Jung, Heon , Lim, Jung Tae , Jang, Sanha , Kim, Chul Sung , Lee, Chan-Woo , et al

Article Issue Date2017-05 View239

Identification and comparison of the local physicochemical structures of transition metal-based layered double hydroxides for high performance electrochemical oxygen evolution reactions File

Kim, Min Sung , Lamichhane, Bipin , Lee, Ju-Hyeon , Bae, Jin-Gyu , Heo, Jeong Yeon , Lee, Hyeon Jeong , Kattel, Shyam , Lee, Ji Hoon

Article Issue Date2023-12 View137

Implications of the edge states for the band structure of armchair graphene nanoribbons File

Filatov, Michael , Pomogaeva, Anna , Min, Seung Kyu

Article Issue Date2025-04 View134

In-situ coalesced vacancies on MoSe2 mimicking noble metal: Unprecedented Tafel reaction in hydrogen evolution File

Lee, Junghyun , Kim, Changmin , Choi, Keunsu , Seo, Jihyung , Choi, Yunseong , Choi, Wooseon , Kim, Young-Min , Jeong, Hu Young , Lee, Jun Hee , Kim, Guntae , et al

Article Issue Date2019-09 View164

Influence of phosphorus-doped bilayer graphene configuration on the oxygen reduction reaction in acidic solution File

Pham, Nguyet N. T. , Nguyen, Van Kieu Thuy , Guo, Hengquan , Lee, Seung Geol

Article Issue Date2023-06 View161

Influence of Sulfonic Acid Group on Sulfonated Polyethersulfone Membrane for PEM Fuel Cell: A First-Principles Study File

Kwon, Soonchul , Yang, Yooseong , Lee, Seung Geol

Article Issue Date2015-08 View97

Insights on boosting oxygen evolution reaction performance via boron incorporation into nitrogen-doped carbon electrocatalysts File

Li, Oi Lun , Pham, Nguyet N. T. , Kim, Jihun , Choi, Heechae , Lee, Dae Hoon , Yang, Yang , Yao, Wenhui , Cho, Young-Rae , Lee, Seung Geol

Article Issue Date2020-10 View142

Li adsorption on a Fullerene-Single wall carbon nanotube hybrid system: Density functional theory approach File

Koh, Wonsang , Choi, Ji Ii , Jeong, Euigyung , Lee, Seung Geol , Jang, Seung Soon

Article Issue Date2014-12 View128

Low-temperature direct synthesis of high quality WS2 thin films by plasma-enhanced atomic layer deposition for energy related applications File File

Yeo, Seungmin , Nandi, Dip K. , Rahul, R. , Kim, Tae Hyun , Shong, Bonggeun , Jang, Yujin , Bae, Jong-Seong , Han, Jeong Woo , Kim, Soo-Hyun , Kim, Hyungjun

Article Issue Date2018-11 View171

Low-temperature growth of crystalline Tin(II) monosulfide thin films by atomic layer deposition using a liquid divalent tin precursor File File

Ansari, Mohd Zahid , Janicek, Petr , Nandi, Dip K. , Slang, Stanislav , Bouska, Marek , Oh, Hongjun , Shong, Bonggeun , Kim, Soo-Hyun

Article Issue Date2021-11 View115

Mechanism of adhesion of the diglycidyl ether of bisphenol A (DGEBA) to the Fe(100) surface File

Lee, Ji Hye , Kang, Sung Gu , Choe, Youngson , Lee, Seung Geol

Article Issue Date2016-04 View150

Mechanism of sodium adsorption on N-doped graphene nanoribbons for sodium ion battery applications: A density functional theory approach File

Lee, Hong Woo , Moon, Hye Sook , Hur, Jaehyun , Kim, Il Tae , Park, Min Sang , Yun, Je Moon , Kim, Kwang Ho , Lee, Seung Geol

Article Issue Date2017-08 View115

Mechanism of thermal decomposition of HFO-1234ze(E) under supercritical fluid conditions File

Gunawan, Ricky , Irriyanto, Miqdar Zulfikar , Cahyadi, Handi Setiadi , Irshad, Muhammad , Lim, Hyung-Soo , Choi, Bum-Seong , Kwak, Sang-Kyu , Myint, Aye Aye , Kim, Jae-Hoon

Article Issue Date2020-06 View158

Mechanistic insights into the simultaneous removal of As(V) and Cr(VI) oxyanions by a novel hierarchical corolla-like MnO2-decorated porous magnetic biochar composite: A combined experimental and density functional theory study File

Choi, Keunsu , Lee, Seon Yong , Kim, Heegon , Lee, Ki Bong , Choi, Jae-Woo , Jung, Kyung-Won

Article Issue Date2022-03 View117

Multiphotoluminescence from a Triphenylamine Derivative and Its Application in White Organic Light-Emitting Diodes Based on a Single Emissive Layer File

Li, Xiaomeng , Cui, Jieshun , Ba, Qiankai , Zhang, Zhe , Chen, Shaoqing , Yin, Guoxin , Wang, Yu , Li, Bobo , Xiang, Guohong , Kim, Kwang S. , et al

Article Issue Date2019-06 View107

Nitrogen doping of porous carbon-supported CuCl(I) for enhanced CO adsorption File

Oh, Sangyeop , Lee, Ji Eun , Kim, Hyunwook , Park, Jun Woo , Lee, Kyung Min , Kwak, Sang Kyu , Lee, Ki Bong

Article Issue Date2025-05 View112

Optical polarization in mono and bilayer MoS2 File

Park, Youngsin , Li, Nannan , Chan, Christopher C.S. , Reid, Benjamin P.L. , Taylor, Rober A. , Im, Hyunsik

Article Issue Date2017-09 View111

Preparation of copper-loaded porous carbons through hydrothermal carbonization and ZnCl2 activation and their application to selective CO adsorption: Experimental and DFT calculation studies File

Yun, Heesun , Kim, Yu Jin , Kim, Seung Bin , Yoon, Hyung Jin , Kwak, Sang Kyu , Lee, Ki Bong

Article Issue Date2022-03 View142

Preparation of tungsten-based thin films using a F-free W precursor and tert-butyl hydrazine via 2-and 3-step atomic layer deposition process File

Lee, Jin-Hyeok , Hidayat, Romel , Ramesh, Rahul , Roh, Hyeonsu , Nandi, Dip K. , Lee, Won-Jun , Kim, Soo-Hyun

Article Issue Date2022-03 View114

Screening single/dual-atom oxidation of ammonia electrocatalysts on sulfur functionalized MXene: A first-principles approach File

Guo, Hengquan , Kang, Sung Gu , Lee, Seung Geol

Article Issue Date2025-06 View92

Stabilization of LiBH4 superionic phase by halide doping and H disordering File

Lee, Hosik , Park, Noejung

Article Issue Date2013-09 View203

The Study on the Medium-Sized Carbon Islands on Ru(0001) Surface File

Gao, Junfeng , Ding, Feng

Article Issue Date2015-03 View113

Theoretical and mechanistic insights into control factor-assisted CO2 mineralization with olivine File

Lee, Jeong Hyeon , Kim, Jin Chul , Lee, Jiyun , Oh, Seung Hak , Lee, Seung-Woo , Choi, Byoung-Young , Kwak, Sang Kyu

Article Issue Date2023-06 View94

Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage File

Kim, Daejin , Jung, Dong Hyun , Guk, Hyein , Han, Sang Soo , Park, Noejung , Choi, Kihang , Choi, Seung-Hoon

Article Issue Date2013-05 View125

Toward enhanced CO2 adsorption on bimodal calcium-based materials with porous truncated architectures File File

Kwon, Soonchul , Kwon, Hyuk Jae , Choi, Ji Il , Lee, Hyun Chul , Russell, Armistead G. , Lee, Seung Geol , Kim, Taeyoon , Jang, Seung Soon

Article Issue Date2020-03 View120

Understanding atomic structures of amorphous C-doped Ge2Sb2Te5 phase-change memory materials File

Borisenko, Konstantin B. , Chen, Yixin , Cockayne, David J. H. , Song, Se Ahn , Jeong, Hong Sik

Article Issue Date2011-06 View106

Unveiling the critical role of active site interaction in single atom catalyst towards hydrogen evolution catalysis File

Li, Feng , Han, Gao-Feng , Bu, Yunfei , Chen, Shanshan , Ahmad, Ishfaq , Jeong, Hu Young , Fu, Zhengping , Lu, Yalin , Baek, Jong-Beom

Article Issue Date2022-03 View134

Zeolitic Imidazolate Framework-Derived Ru/RuO2-Co3O4 Catalyst for Methanol Oxidation Reaction in Alkaline Media File

Khanam, Salma A. , Kim, Donguk , Park, Young-Bin , Das, Amit , Sarmah, Kangkan , Guha, Ankur K. , Bania, Kusum K.

Article Issue Date2025-09 View128

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