Scholarworks@UNIST: Browsing Repository

A high performance N-doped graphene nanoribbon based spintronic device applicable with a wide range of adatoms File

Rezapour, M. Reza , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2020-12 View35

A New Strategy for High-Voltage Cathodes for K-Ion Batteries: Stoichiometric KVPO4F File

Kim, Haegyeom , Seo, Dong-Hwa , Bianchini, Matteo , Clement, Raphaele J. , Kim, Hyunchul , Kim, Jae Chul , Tian, Yaosen , Shi, Tan , Yoon, Won-Sub , Ceder, Gerbrand

Article Issue Date2018-09 View36

Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study File File

Sinthika, S. , Kumar, E. Mathan , Surya, V. J. , Kawazoe, Y. , Park, Noejung , Iyakutti, K. , Thapa, Ranjit

Article Issue Date2015-12 View37

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 View26

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 View33

Atomistic simulations of nanotube fracture File

Belytschko, T , Xiao, SP , Schatz, GC , Ruoff, RS

Article Issue Date2002-06 View27

Calculating carbon nanotube-catalyst adhesion strengths File

Larsson, Peter , Larsson, J. Andreas , Ahuja, Rajeev , Ding, Feng , Yakobson, Boris I. , Duan, Haiming , Rosen, Arne , Bolton, Kim

Article Issue Date2007-03 View22

Charge transfer from metallic single-walled carbon nanotube sensor arrays File

Lee, Chang Young , Baik, Seunghyun , Zhang, Jianqi , Masel, Richard I. , Strano, Michael S.

Article Issue Date2006-06 View56

Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations File

Shao, Huiling , Wang, Yuening , Bielawski, Christopher W. , Liu, Peng

Article Issue Date2020-03 View32

Computational Studies of Catalytic Particles for Carbon Nanotube Growth File

Bolton, Kim , Ding, Feng , Borjesson, Anders , Zhu, Wuming , Duan, Haiming , Rosen, Arne , Harutyunyan, Avetik R. , Curtarolo, Stefano

Article Issue Date2009-01 View27

Schultz, Thomas

Article Issue Date2024-10 View19

Density functional theory in classical explicit solvents: Mean-field QM/MM method for simulating solid-liquid interfaces File

Jang, Taehwan , Paik, Dooam , Shin, Seung-Jae , Kim, Hyungjun

Article Issue Date2022-04 View22

Dissolution nature of cesium fluoride by water molecules File

Singh, Nongmaithem Jiten , Yi, Hai-Bo , Min, Seung Kyu , Park, Mina , Kim, Kwang S.

Article Issue Date2006-03 View37

Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions File

Tan, Aaron , Balachandran, Janakiraman , Sadat, Seid , Gavini, Vikram , Dunietz, Barry D. , Jang, Sung-Yeon , Reddy, Pramod

Article Issue Date2011-06 View18

Effects of an electric field on interaction of aromatic systems File

Youn, Il Seung , Cho, Woo Jong , Kim, Kwang S.

Article Issue Date2016-04 View54

Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics File

Min, Seung Kyu , Cho, Yeonchoo , Kim, Kwang S.

Article Issue Date2011-12 View33

Electrolyte-free graphite electrode with enhanced interfacial conduction using Li+-conductive binder for high-performance all-solid-state batteries File

Shin, Dong Ok , Kim, Hyungjun , Jung, Seungwon , Byun, Seoungwoo , Choi, Jaecheol , Kim, Min Pyeong , Kim, Ju Young , Kang, Seok Hun , Park, Young-Sam , Hong, Sung You , et al

Article Issue Date2022-08 View51

Electronic structure of adenine and thymine base pairs studied by femtosecond electron-ion coincidence spectroscopy File

Gador, Niklas , Samoylova, Elena , Smith, Valoris Reid , Stolow, Albert , Rayner, David M. , Radloff, Wolfgang , Hertel, Ingolf Volker , Schultz, Thomas

Article Issue Date2007-11 View68

Enhanced Moisture Stability by Butyldimethylsulfonium Cation in Perovskite Solar Cells File

Kim, Bohyung , Kim, Maengsuk , Lee, Jun Hee , Seok, Sang Il

Article Issue Date2020-02 View48

Excited-state tautomerization dynamics of 7-hydroxyquinoline in beta-cyclodextrin File

Park, HJ , Kwon, Oh Hoon , Ah, CS , Jang, DJ

Article Issue Date2005-03 View49

Exploring Critical Factors Affecting Strain Distribution in 1D Silicon-Based Nanostructures for Lithium-Ion Battery Anodes File

Son, Yoonkook , Sim, Soojin , Ma, Hyunsoo , Choi, Min , Son, Yeonguk , Park, Noejung , Cho, Jaephil , Park, Minjoon

Article Issue Date2018-04 View54

First-Principles Phase Diagram of Magic-Sized Carbon Clusters on Ru(0001) and Rh(111) Surfaces File

Gao, Junfeng , Ding, Feng

Article Issue Date2015-05 View59

First-Principles Study of the Reaction Mechanism in Sodium Oxygen Batteries File

Lee, Byungju , Seo, Dong-Hwa , Lim, Hee-Dae , Park, Inchul , Park, Kyu-Young , Kim, Jinsoo , Kang, Kisuk

Article Issue Date2014-01 View19

Fluorination induced half metallicity in two-dimensional few zinc oxide layers File

Chen, Qian , Wang, Jinlan , Zhu, Liyan , Wang, Shudong , Ding, Feng

Article Issue Date2010-05 View42

Functional molecules and materials by -Interaction based quantum theoretical design File

Tehrani, Zahra Aliakbar , Kim, Kwang S.

Article Issue Date2016-04 View34

Geometrical and Electronic Characteristics of AunO2- (n=2-7) File

Lee, Han Myoung , Lee, Kee Hag , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2015-06 View40

High Temperature Accelerated Stone-Wales Transformation and the Threshold Temperature of IPR-C-60 Formation File

Mitchell, Izaac , Qiu, Lu , Lamb, Lowell D. , Ding, Feng

Article Issue Date2021-06 View42

Highly Effective Hydrogen Isotope Separation in Nanoporous Metal-Organic Frameworks with Open Metal Sites: Direct Measurement and Theoretical Analysis File

Oh, Hyunchul , Savchenko, Ievgeniia , Mavrandonakis, Andreas , Heine, Thomas , Hirscher, Michael

Article Issue Date2014-01 View15

Interaction and ordering of vacancy defects in NiO File

Park, Sohee , Ahn, Hyo-Shin , Lee, Choong-Ki , Kim, Hanchul , Jin, Hosub , Lee, Hyo-Sug , Seo, Sunae , Yu, Jaejun , Han, Seungwu

Article Issue Date2008-04 View48

Interactions of CO2 with various functional molecules File File

Lee, Han Myoung , Youn, Il Seung , Saleh, Muhammad , Lee, Jung Woo , Kim, Kwang S.

Article Issue Date2015-04 View29

Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface File File

Kim, Hahn , Doan, Van Dung , Cho, Woo Jong , Valero, Rosendo , Aliakbar Tehrani, Zahra , Madridejos, Jenica Marie L. , Kim, Kwang S.

Article Issue Date2015-11 View39

Investigation of Potassium Storage in Layered P3-Type K0.5MnO2 Cathode File

Kim, Haegyeom , Seo, Dong-Hwa , Kim, Jae Chul , Bo, Shou-Hang , Liu, Lei , Shi, Tan , Ceder, Gerbrand

Article Issue Date2017-10 View74

Magic and antimagic protonated water clusters: Exotic structures with unusual dynamic effects File

Singh, N. Jiten , Park, Mina , Min, Seung Kyu , Suh, Seung Bum , Kim, Kwang S.

Article Issue Date2006-06 View21

Mechanical properties of atomically thin boron nitride and the role of interlayer interactions File File

Falin, Aleksey , Cai, Qiran , Santos, Elton J. G. , Scullion, Declan , Qian, Dong , Zhang, Rui , Yang, Zhi , Huang, Shaoming , Watanabe, Kenji , Taniguchi, Takashi , et al

Article Issue Date2017-06 View21

Mechanism of Metal Catalyzed Healing of Large Structural Defects in Graphene File

Meng, Lijuan , Jiang, Jian , Wang, Jinlan , Ding, Feng

Article Issue Date2014-01 View23

MFU-4 - A Metal-Organic Framework for Highly Effective H-2/D-2 Separation File

Teufel, Julia , Oh, Hyunchul , Hirscher, Michael , Wahiduzzaman, Mohammad , Zhechkov, Lyuben , Kuc, Agnieszka , Heine, Thomas , Denysenko, Dmytro , Volkmer, Dirk

Article Issue Date2013-01 View16

Microscopic nature of mobile fluoride anions on sp2 carbon surfaces File

Shin, Dongbin , Jung, Hyun , Han, Sang Soo , Choi, Cheol Ho , Lee, Hosik , Park, Noejung

Article Issue Date2013-05 View38

Molecular aspects of organic cations affecting the humidity stability of perovskites File

Kim, Bohyung , Seok, Sang Il

Article Issue Date2020-03 View40

Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study File

Li, Nannan , Lee, Geunsik , Yang, Jae Won , Kim, Heeyoung , Yeom, Min Sun , Scheicher, Ralph H. , Kim, Jai Sam , Kim, Kwang S.

Article Issue Date2013-02 View44

Photo-induced proton-transfer cycle of 2-naphthol in faujasite zeolitic nanocavities File

Lee, Young-Shin , Yu, Hyunung , Kwon, Oh Hoon , Jang, Du-Jeon

Article Issue Date2008 View48

Precursor Effects of Citric Acid and Citrates on ZnO Crystal Formation File

Cho, Seungho , Jang, Ji-Wook , Jung, Seung-Ho , Lee, Bo Ram , Oh, Eugene , Lee, Kun-Hong

Article Issue Date2009-03 View19

Proton affinity and gas phase basicity of diamandoid molecules: diamantane to C131H116 File

Camacho-Mojica, Dulce C. , Ha, Jong-Kwon , Min, Seung Kyu , Vianello, Robert , Ruoff, Rodney S.

Article Issue Date2022-01 View40

Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen-π Interactions File

Yang, D. ChangMo , Kim, Dong Yeon , Kim, Kwang S.

Article Issue Date2019-09 View19

Relevance of pi sigma(*) states in the photoinduced processes of adenine, adenine dimer, and adenine-water complexes File

Ritze, HH , Lippert, H , Samoylova, E , Smith, VR , Hertel, IV , Radloff, W , Schultz, Thomas

Article Issue Date2005-06 View8

Small transition-metal dichalcogenide nanostructures down to subnanometer by two-dimensional material origami File

Zhao, Wen , Ren, Xibiao , Wang, Bo , Jin, Chuanhong , Duan, Wenhui , Ding, Feng

Article Issue Date2019-05 View42

Spectroscopic and quantum chemical studies on low-spin Fe-IV=O complexes: Fe-O bonding and its contributions to reactivity File

Decker, Andrea , Rohde, Jan-Uwe , Klinker, Eric J. , Wong, Shaun D. , Que, Lawrence, Jr. , Solomon, Edward I.

Article Issue Date2007-12 View36

Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes File

Costa, Ramon , Valero, Rosendo , Maneru, Daniel Reta , Moreira, Iberio de P.R. , Illas, Francesc

Article Issue Date2015-03 View37

Structure and spectral features of H+(H2O)(7): Eigen versus Zundel forms File

Shin, Ilgyou , Park, Mina , Min, Seung Kyu , Lee, Eun Cheol , Suh, Seung Bum , Kim, Kwang S.

Article Issue Date2006-12 View42

The Effect of Particle Size on Phase Stability of the Delithiated LixMnPO4 File

Kim, Jongsoon , Park, Kyu-Young , Park, Inchul , Yoo, Jung-Keun , Seo, Dong-Hwa , Kim, Sung-Wook , Kang, Kisuk

Article Issue Date2012-20 View23

The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes File

Ding, Feng , Larsson, Peter , Larsson, J. Andreas , Ahuja, Rajeev , Duan, Haiming , Rosen, Arne , Bolton, Kim

Article Issue Date2008-02 View18

The reconstructed edges of the hexagonal BN File

Zhao, Ruiqi , Gao, Junfeng , Liu, Zhongfan , Ding, Feng

Article Issue Date2015 View40

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials File

Seo, Dong-Hwa , Lee, Jinhyuk , Urban, Alexander , Malik, Rahul , Kang, ShinYoung , Ceder, Gerbrand

Article Issue Date2016-07 View51

Theoretical Study of Chemical Vapor Deposition Synthesis of Graphene and Beyond: Challenges and Perspectives File

Dong, Jichen , Zhang, Leining , Wu, Bin , Ding, Feng , Liu, Yunqi

Article Issue Date2021-08 View48

Triple proton transfer of excited 7-hydroxyquinoline along a hydrogen-bonded water chain in ethers: secondary solvent effect on the reaction rate File

Park, Sun-Young , Kim, Bora , Lee, Young-Shin , Kwon, Oh Hoon , Jang, Du-Jeon

Article Issue Date2009 View26

Understanding the dynamics of signal transduction for adsorption of gases and vapors on carbon nanotube sensors File

Lee, Chang Young , Strano, Michael S.

Article Issue Date2005-05 View25

Van-der-Waals-gap tunneling spectroscopy for single-wall carbon nanotubes File

Choi, Dong-Hwan , Jang, Seunghun , Jeong, Du-Won , Lee, Jeong-O , Chang, Hyunju , Ha, Dong-Han , Lee, Seung Mi , Kim, Jongwoo , Suh, Yung Doug , Bae, Myung-Ho , et al

Article Issue Date2017-03 View14

Why Is MP2-Water "Cooler" and "Denser" than DFT-Water? File

Willow, Soohaeng Yoo , Zeng, Xiao Cheng , Xantheas, Sotiris S. , Kim, Kwang S. , Hirata, So

Article Issue Date2016-02 View103

XAS and DFT Investigation of Mononuclear Cobalt(III) Peroxo Complexes: Electronic Control of the Geometric Structure in CoO2 versus NiO2 Systems File

Sarangi, Ritimukta , Cho, Jaeheung , Nam, Wonwoo , Solomon, Edward I.

Article Issue Date2011-01 View32

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