Scholarworks@UNIST: Browsing Repository

2023 Roadmap on molecular modelling of electrochemical energy materials File

Zhang, Chao , Cheng, Jun , Chen, Yiming , Chan, Maria K. Y. , Cai, Qiong , Carvalho, Rodrigo P. , Marchiori, Cleber F. N. , Brandell, Daniel , Araujo, C. Moyses , Chen, Ming , et al

Article Issue Date2023-10 View127

A 3-D bonding perspective of the factors influencing the relative stability of the S-1/S-0 conical intersections of the penta-2,4-dieniminium cation (PSB3) File

Bin, Xin , Momen, Roya , Xu, Tianlv , Kirk, Steven R. , Filatov, Michael , Jenkins, Samantha

Article Issue Date2019-06 View128

A new mechanism for the selectivity to C-1 and C-2 species in the electrochemical reduction of carbon dioxide on copper electrodes File

Schouten, K. J. P. , Kwon, Youngkook , van der Ham, C. J. M. , Qin, Z. , Koper, M. T. M.

Article Issue Date2011-10 View130

A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor File

Hu, Ming Xing , Xu, Tianlv , Momen, Roya , Huan, Guo , Kirk, Steven R. , Jenkins, Samantha , Filatov, Mechael

Article Issue Date2016-11 View159

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction File File

Willow, Soohaeng Yoo , Salim, Michael A. , Kim, Kwang S. , Hirata, So

Article Issue Date2015-09 View173

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence File

Min, Seung Kyu , Agostini, Federica , Tayernelli, Ivano , Gross, E. K. U.

Article Issue Date2017-07 View199

Active Methanol Oxidation Reaction by Enhanced CO Tolerance on Bimetallic Pt/Ir Electrocatalysts Using Electronic and Bifunctional Effects File

Kwon, Soonchul , Ham, Dong Jin , Kim, Taeyoon , Kwon, Yongju , Lee, Seung Geol , Cho, Min

Article Issue Date2018-11 View143

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 View155

An experimental and DFT computational study on Methyl 3-acetyl-2-oxo-2H-chromene-6-carboxylate File

Hasan, Md Sajid , Liton, Abul Kashem , Haque, Tahmina , Ali, Mohammad Idrish , Akter, Shathee

Article Issue Date2022-07 View114

An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study File

Shin, Dongbin , Thapa, Ranjit , Park, Noejung

Article Issue Date2015-06 View296

Aromatic Excimers: Ab Initio and TD-DFT Study File

Kolaski, Maciej , Arunkumar, C. R. , Kim, Kwang S.

Article Issue Date2013-01 View125

Axial ligand effects on the geometric and electronic structures of nonheme Oxoiron(IV) complexes File

Jackson, Timothy A. , Rohde, Jan-Uwe , Seo, Mi Sook , Sastri, Chivukula V. , DeHont, Raymond , Stubna, Audria , Ohta, Takehiro , Kitagawa, Teizo , Munck, Eckard , Nam, Wonwoo , et al

Article Issue Date2008-09 View162

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides File

Seo, Dong-Hwa , Urban, Alexander , Ceder, Gerbrand

Article Issue Date2015-09 View154

Charge transport and trap state engineering in transition metal-doped bismuth vanadate photoanodes: a DFT study File File

Ghule, Balaji G. , Gyeong, Seung Gyu , Jang, Ji-Hyun

Article Issue Date2026-02 View12

Charting the Outer Helmholtz Plane and the Role of Nitrogen Doping in the Oxygen Reduction Reaction Conducted in Alkaline Media Using Nonprecious Metal Catalysts File

Lee, Stanfield Youngwon , Chung, Dong Young , Lee, Myeong Jae , Kang, Yun Sik , Shin, Heejong , Kim, Mi-Ju , Bielawski, Christopher W. , Sung, Yung-Eun

Article Issue Date2016-11 View138

Cobalt Ferrite Nanoparticles to Form a Catalytic Co-Fe Alloy Carbide Phase for Selective CO2 Hydrogenation to Light Olefins File

Kim, Kwang Young , Lee, Hojeong , Noh, Woo Yeong , Shin, Jungho , Han, Seung Ju , Kim, Seok Ki , An, Kwangjin , Lee, Jae Sung

Article Issue Date2020-08 View185

Comprehensive Energy Analysis for Various Types of pi-Interaction File

Singh, N. Jiten , Min, Seung Kyu , Kim, Dong Young , Kim, Kwang S.

Article Issue Date2009-03 View177

Coupling between C-D and C=O motions using dual-frequency 2D IR photon echo spectroscopy File

Kumar, Keshav , Sinks, Louise E. , Wang, Jianping , Kim, Yung Sam , Hochstrasser, Robin M.

Article Issue Date2006-12 View159

Cyanoacetic acid tethered thiophene for well-matched LUMO level in Ru(II)-terpyridine dye sensitized solar cells File

Vincent Joseph, Kanniyambatti Lourdusamy , Anthonysamy, Arockiam , Easwaramoorthi, Ramasamy , Shinde, Dipak Vijaykumar , Ganapathy, Veerappan , Karthikeyan, Subramaniyam , Lee, Jinwoo , Park, Taiho , Rhee, Shi-Woo , Kim, Kwang S. , et al

Article Issue Date2016-03 View151

Decomposition mechanisms of self-polishing copolymers for antifouling coating materials through first-principles approach File

Kwon, Sung Hyun , Lee, Inwon , Park, Hyun , Lee, Seung Geol

Article Issue Date2020-01 View133

Dehydrogenation of ethanol over CuO-Mg-Y for cross-aldol condensation with aryl aldehydes File

Biswas, Subir , Baruah, Manash J. , Gogoi, Gautam , Hoque, Nazimul , Lee, Seonghwan , Park, Young-Bin , Saikia, Lakshi , Bania, Kusum K.

Article Issue Date2022-05 View141

Direct nitric oxide detection in aqueous solution by copper(II) fluorescein complexes File

Lim, Mi Hee , Wong, Brian A. , Pitcock, William H., Jr. , Mokshagundam, Deepa , Baik, Mu-Hyun , Lippard, Stephen J.

Article Issue Date2006-11 View199

Kim, Donghun , Yeo, Byung Chul , Shin, Dongbin , Choi, Heechae , Kim, Seungchul , Park, Noejung , Han, Sang Soo

Article Issue Date2017-01 View169

Dynamics of a light-driven molecular rotary motor in an optical cavity File

Lee, In Seong , Filatov, Michael , Min, Seung Kyu

Article Issue Date2025-05 View91

Enhanced H2 dissociative phenomena of Pt–Ir electrocatalysts for PEMFCs: an integrated experimental and theoretical study File

Kwon, Soonchul , Ham, Dong Jin , Lee, Seung Geol

Article Issue Date2015-06 View102

Estimation of the free energy of hard-sphere crystals via a free-volume approach File

Kwak, Sang Kyu , Park, Taezoon , Yoon, Yong-Jin , Lee, Jong-Min

Article Issue Date2012-01 View210

Facile Synthesis of Wide-Bandgap Fluorinated Graphene Semiconductors File

Chang, Haixin , Cheng, Jinsheng , Liu, Xuqing , Gao, Junfeng , Li, Mingjian , Li, Jinghong , Tao, Xiaoming , Ding, Feng , Zheng, Zijian

Article Issue Date2011-08 View145

First-principles study of metal and ligand substitution effects on EUV absorption and electron energy loss File

Brette, Florian , Gupta, Vishal , Lee, Geunsik

Article Issue Date2025-04 View129

Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states File

Lee, In Seong , Filatov, Michael , Min, Seung Kyu

Article Issue Date2024-04 View228

From Ni-YSZ to sulfur-tolerant anode materials for SOFCs: electrochemical behavior, in situ characterization, modeling, and future perspectives File

Cheng, Zhe , Wang, Jeng-Han , Choi, YongMan , Yang, Lei , Lin, M. C. , Liu, Meilin

Article Issue Date2011-11 View197

Gaseous CO2 Coupling with N-Containing Intermediates for Key C-N Bond Formation during Urea Production from Coelectrolysis over Cu File

Yang, Guo-Lin , Hsieh, Chi -Tien , Ho, Yeu-Shiuan , Kuo, Tung-Chun , Kwon, Youngkook , Lu, Qi , Cheng, Mu-Jeng

Article Issue Date2022-09 View165

Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides File

Schilter, David , Camara, James M. , Huynh, Mioy T. , Hammes-Schiffer, Sharon , Rauchfuss, Thomas B.

Article Issue Date2016-08 View91

Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor File File

Filatov(Gulak), Michael , Paolino, Marco , Kaliakin, Danil , Olivucci, Massimo , Kraka, Elfi , Min, Seung Kyu

Article Issue Date2024-07 View119

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 View123

Investigation of near-infrared absorption properties by the GW-BSE method in heptamethine pyrylium dyes File

Pham, Nguyet N. T. , Luong, Xuan-Hoang , Guo, Hengquan , Park, Jong S. , Lee, Seung Geol

Article Issue Date2023-06 View152

Isoelectronic Pt(II)- and Au(III)-N-heterocyclic carbene complexes: a structural and biological comparison File

Rana, Bidyut Kumar , Mishra, Snehasis , Sarkar, Deblina , Mondal, Tapan Kumar , Seth, Saikat K. , Bertolasi, Valerio , Das Saha, Krishna , Bielawski, Christopher W. , Isab, Anvarhusein A. , Dinda, Joydev

Article Issue Date2018-07 View97

Machine Learning for Predicting the Band Gaps of ABX(3) Perovskites from Elemental Properties File

Gladkikh, Vladislav , Kim, Dong Yeon , Hajibabaei, Amir , Jana, Atanu , Myung, Chang Woo , Kim, Kwang S.

Article Issue Date2020-04 View131

Material-Specific Diffusion Barrier Performance of Al2O3 for p-Type and n-Type Oxide Semiconductors in Oxide-Based CMOS Applications File

Zhang, Yuxuan , Lee, Dong Hun , Park, Honghwi , Chang, Sung-Jin , Baek, Jinwook , Jun, Byung-Hyuk , Park, Jeongmin , Kim, Dohyeon , Song, Han Wook , Ko, Dong-Kyun , et al

Article Issue Date2025-07 View67

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 View149

Mechanistic Insights into the C-H Bond Activation of Hydrocarbons by Chromium(IV) Oxo and Chromium(III) Superoxo Complexes File

Cho, Kyung-Bin , Kang, Hyeona , Woo, Jaeyoung , Park, Young Jun , Seo, Mi Sook , Cho, Jaeheung , Nam, Wonwoo

Article Issue Date2014-01 View84

Metal-Free Catalysts for Oxygen Reduction Reaction File

Dai, Liming , Xue, Yuhua , Qu, Liangti , Choi, Hyun-Jung , Baek, Jong-Beom

Article Issue Date2015-06 View148

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 View150

Molecular Dynamics Insights into Diamine Isomer Effects on TGDDM Epoxy Thermomechanical Properties File

Jeong, Hei Je , Lee, Hyejin , Kwon, Woong , Kim, Daeun , Won, Jong Sung , Kim, Mi Na , Jeong, Euigyung , Lee, Seung Geol

Article Issue Date2026-01 View23

Molecular Tethering or Aggregation: Is the Existence of Charge-Transfer Bands Indicative of the Formation of Blue-Box/Tetrathiafulvalene Inclusion Complexes? File

Tejerina, Baudilio , Gothard, Chris M. , Grzybowski, Bartosz A.

Article Issue Date2012-04 View101

Molecularly Engineered Carbon Platform To Anchor Edge-Hosted Single-Atomic M-N/C (M = Fe, Co, Ni, Cu) Electrocatalysts of Outstanding Durability File

Noh, Woo Yeong , Mun, Jinhong , Lee, Yeongdae , Kim, Eun Mi , Kim, Young Kyeong , Kim, Kwang Young , Jeong, Hu Young , Lee, Jong Hoon , Song, Hyun-Kon , Lee, Geunsik , et al

Article Issue Date2022-06 View207

Oxygen Diode Formed in Nickelate Heterostructures by Chemical Potential Mismatch File

Guo, Er-Jia , Liu, Yaohua , Sohn, Changhee , Desautels, Ryan D. , Herklotz, Andreas , Liao, Zhaoliang , Nichols, John , Freeland, John W. , Fitzsimmons, Michael R. , Lee, Ho Nyung

Article Issue Date2018-04 View88

Oxygen Reduction Reaction Mechanisms on Al-Doped X-Graphene (X = N, P, and S) Catalysts in Acidic Medium: A Comparative DFT Study File

Bhatt, Mahesh Datt , Lee, Geunsik , Lee, Jae Sung

Article Issue Date2016-11 View113

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids File

Kim, Jeongnim , Baczewski, Andrew T. , Beaudet, Todd D. , Benali, Anouar , Bennett, M. Chandler , Berrill, Mark A. , Blunt, Nick S. , Josue, Edgar , Borda, Landinez , Casula, Michele , et al

Article Issue Date2018-05 View133

Rapid and Accurate Prediction of pK(a) Values of C-H Acids Using Graph Convolutional Neural Networks File

Roszak, Rafal , Beker, Wiktor , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2019-10 View136

Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization File

Han, Daeho , Ha, Jong-Kwon , Min, Seung Kyu

Article Issue Date2023-04 View120

Recent advances in the electrolytes for interfacial stability of high-voltage cathodes in lithium-ion batteries File

Choi, Nam-Soon , Han, Jung-Gu , Ha, Se-Young , Park, Inbok , Back, Chang-Keun

Article Issue Date2015-01 View137

Recent Developments in DFTB plus , a Software Package for Efficient Atomistic Quantum Mechanical Simulations File

Hourahine, B. , Berdakin, M. , Bich, J. A. , Bonafe, F. P. , Camacho, C. , Cui, Q. , Deshaye, M. Y. , Diaz Miron, G. , Ehlert, S. , Elstner, M. , et al

Article Issue Date2025-06 View72

Recent theoretical progress in the development of photoanode materials for solar water splitting photoelectrochemicall cells File

Bhatt, Mahesh Datt , Lee, Jae Sung

Article Issue Date2015-05 View143

Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering File

Kim, Bumseop , Kim, Jeongwoo , Shin, Dongbin , Choi, Min , Lee, Jun Hee , Park, Noejung

Article Issue Date2020-01 View142

Rhodamine-azobenzene based single molecular probe for multiple ions sensing: Cu 2+ , Al 3+ , Cr 3+ and its imaging in human lymphocyte cells File

Mabhai, Subhabrata , Dolai, Malay , Dey, Surya , Dhara, Anamika , Choudhury, Sujata Maiti , Das, Bhriguram , Dey, Satyajit , Jana, Atanu

Article Issue Date2019-08 View107

Simulated 13C chemical shifts used to investigate zeolite catalysis File

Nastase, Stefan Adrian F. , Ye, Yiru , Li, Teng , Chung, Sang-Ho , Ruiz-Martinez, Javier , Chowdhury, Abhishek Dutta , Cavallo, Luigi

Article Issue Date2023-12 View79

Simultaneously Controllable Doping Sites and the Activity of a W-N Codoped TiO2 Photocatalyst File

Choi, Heechae , Shin, Dongbin , Yeo, Byung Chul , Song, Taeseup , Han, Sang Soo , Park, Noejung , Kim, Seungchul

Article Issue Date2016-05 View141

Skeletal octahedral nanoframe with cartesian coordinates via geometrically precise nanoscale phase segregation in a Pt@Ni core-shell nanocrystal File

Oh, Aram , Baik, Hionsuck , Choi, Dong Shin , Cheon, Jae Yeong , Kim, Byeongyoon , Kim, Heejin , Kwon, Seong Jung , Joo, Sang Hoon , Jung, Yousung , Lee, Kwangyeol

Article Issue Date2015-03 View109

Space Charge, Modulating the Catalytic Activity of Single-Atom Metal Catalysts File

Choi, Hansol , Shin, Seung-Jae , Bae, Geunsu , Cho, Junsic , Han, Man Ho , Sougrati, Moulay Tahar , Jaouen, Frederic , Lee, Kug-Seung , Oh, Hyung-Suk , Kim, Hyungjun , et al

Article Issue Date2025-04 View80

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 View147

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