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  Department of Energy Science and Engineering CMMM Lab(Curious Minds Molecular Modeling Laboratory)

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Article
Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion Dependence Leading to Cation Design Principles
  • de Izarra, Ambroise ; 
  • Choi, Changwon ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves
  • 2021-08
  • de Izarra, Ambroise. (2021-08). Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion Dependence Leading to Cation Design Principles. Journal of Physical Chemistry B, 125(30), 8601–8611. doi: 10.1021/acs.jpcb.1c02445
  • American Chemical Society
  • View : 410
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Article
Protamine-Controlled Reversible DNA Packaging: A Molecular Glue
  • Mukherjee, Arnab ; 
  • Izarra, Ambroise de ; 
  • Degrouard, Jeril ; 
  • Olive, Enrick ; 
  • Maiti, Prabal K. ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves
  • 2021-08
  • Mukherjee, Arnab. (2021-08). Protamine-Controlled Reversible DNA Packaging: A Molecular Glue. ACS Nano, 15(8), 13094–13104. doi: 10.1021/acsnano.1c02337
  • American Chemical Society
  • View : 475
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Article
Protamine Binding Site on DNA: Molecular Dynamics Simulations and Free Energy Calculations with Full Atomistic Details
  • Mukherjee, Arnab ; 
  • Saurabh, Saurabh ; 
  • Olive, Enrick ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves
  • 2021-04
  • Mukherjee, Arnab. (2021-04). Protamine Binding Site on DNA: Molecular Dynamics Simulations and Free Energy Calculations with Full Atomistic Details. Journal of Physical Chemistry B, 125(12), 3032–3044. doi: 10.1021/acs.jpcb.0c09166
  • American Chemical Society
  • View : 371
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Article
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity
  • Izarra, Ambroise de ; 
  • Choi, Changwon ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves
  • 2021-02
  • Izarra, Ambroise de. (2021-02). Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity. Journal of Physical Chemistry B, 125(7), 1916–1923. doi: 10.1021/acs.jpcb.0c10068
  • American Chemical Society
  • View : 373
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Article
Mass spectrometry imaging of untreated wet cell membranes in solution using single-layer graphene
  • Lim, Heejin ; 
  • Lee, Sun Young ; 
  • Park, Yeruem ; 
  • Jin, Hyeonggyu ; 
  • Seo, Daeha ; 
  • Jang, Yun Hee ; 
  • Moon, DaeWon
  • 2021-03
  • Lim, Heejin. (2021-03). Mass spectrometry imaging of untreated wet cell membranes in solution using single-layer graphene. Nature Methods, 18(3), 316–320. doi: 10.1038/s41592-020-01055-6
  • Nature Publishing Group
  • View : 654
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Article
The identification of specific N-configuration responsible for Li-ion storage in N-doped porous carbon nanofibers: An ex-situ study
  • 2021-01
  • Samdani, Jitendra. (2021-01). The identification of specific N-configuration responsible for Li-ion storage in N-doped porous carbon nanofibers: An ex-situ study. Journal of Power Sources, 483, 229174. doi: 10.1016/j.jpowsour.2020.229174
  • Elsevier BV
  • View : 945
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Article
Heterostructured Titanium Oxynitride-Manganese Cobalt Oxide Nanorods as High-Performance Electrode Materials for Supercapacitor Devices
  • 2020-12
  • Samdani, Jitendra Shashikant. (2020-12). Heterostructured Titanium Oxynitride-Manganese Cobalt Oxide Nanorods as High-Performance Electrode Materials for Supercapacitor Devices. ACS Applied Materials & Interfaces, 12(49), 54524–54536. doi: 10.1021/acsami.0c13803
  • American Chemical Society
  • View : 684
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Article
Liquid crystal ordering of nucleic acids
  • Naskar, Supriyo ; 
  • Saurabh, Suman ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Maiti, Prabal K.
  • 2020-01
  • Naskar, Supriyo. (2020-01). Liquid crystal ordering of nucleic acids. doi: 10.1039/C9SM01816F
  • Royal Society of Chemistry
  • View : 668
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Article
Orientation Dependence of Inter-NCP Interaction: Insights into the Behavior of Liquid Crystal Phase and Chromatin Fiber Organization
  • Saurabh, Suman ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Maiti, Prabal K.
  • 2020-01
  • Saurabh, Suman. (2020-01). Orientation Dependence of Inter-NCP Interaction: Insights into the Behavior of Liquid Crystal Phase and Chromatin Fiber Organization. doi: 10.1021/acs.jpcb.9b07898
  • American Chemical Society
  • View : 677
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Article
Living Initiator-Transfer Anionic Polymerization of Isocyanates by Sodium Diphenylamide
  • Chae, Chang-Geun ; 
  • Bak, In-Gyu ; 
  • Lansac, Yves ; 
  • Samal, Shashadhar ; 
  • Jang, Yun Hee ; 
  • Lee, Jae-Suk
  • 2019-12
  • Chae, Chang-Geun. (2019-12). Living Initiator-Transfer Anionic Polymerization of Isocyanates by Sodium Diphenylamide. doi: 10.1021/acs.macromol.9b01523
  • American Chemical Society
  • View : 519
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Article
Molecular Engineering of a Donor-Acceptor Polymer To Realize Single Band Absorption toward a Red-Selective Thin-Film Organic Photodiode
  • Hassan, Syed Zahid ; 
  • Cheon, Hyung Jin ; 
  • Choi, Changwon ; 
  • Yoon, Seongwon ; 
  • Kang, Mingyun ; 
  • Cho, Jangwhan ; 
  • Jang, Yun Hee ; 
  • Kwon, Soon-Ki ; 
  • Chung, Dae Sung ; 
  • Kim, Yun-Hi
  • 2019-08
  • Hassan, Syed Zahid. (2019-08). Molecular Engineering of a Donor-Acceptor Polymer To Realize Single Band Absorption toward a Red-Selective Thin-Film Organic Photodiode. doi: 10.1021/acsami.9b08326
  • American Chemical Society
  • View : 791
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Article
Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
  • Kuruppathparambil, Roshith Roshan ; 
  • Babu, Robin ; 
  • Jeong, Hochan ; 
  • Jang, Yun Hee ; 
  • Lee, Mi Hye ; 
  • Park, Dae-Won
  • 2019-05
  • Kuruppathparambil, Roshith Roshan. (2019-05). Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts. doi: 10.1007/s11814-019-0255-5
  • 한국화학공학회
  • View : 632
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Article
Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction
  • Shin, Jae Ho ; 
  • Gu, Kyung Yeol ; 
  • Yang, Seung Hoon ; 
  • Lee, Chul-Ho ; 
  • Lee, Tak Hee ; 
  • Jang, Yun Hee ; 
  • Wang, Gun Uk
  • 2018-07
  • Shin, Jae Ho. (2018-07). Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction. doi: 10.1021/acs.nanolett.8b01294
  • American Chemical Society
  • View : 797
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Article
Cu-I-Catalysed Enantioselective Alkyl 1,4-Additions to (E)-Nitroalkenes and Cyclic Enones with Phosphino-Oxazoline Ligands
  • 2018-06
  • Shin, Minkyeong. (2018-06). Cu-I-Catalysed Enantioselective Alkyl 1,4-Additions to (E)-Nitroalkenes and Cyclic Enones with Phosphino-Oxazoline Ligands. European Journal of Organic Chemistry, 2018(24), 3122–3130. doi: 10.1002/ejoc.201800476
  • John Wiley & Sons Ltd.
  • View : 894
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Article
Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study
  • 2018-06
  • Park, Seongjin. (2018-06). Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study. doi: 10.1039/c8cp01580e
  • Royal Society of Chemistry
  • View : 754
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Article
Ionic Liquid Designed for PEDOT:PSS Conductivity Enhancement
  • Izarra, Ambroise de ; 
  • Park, Seong Jin ; 
  • Lee, Jin Hee ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee
  • 2018-04
  • Izarra, Ambroise de. (2018-04). Ionic Liquid Designed for PEDOT:PSS Conductivity Enhancement. Journal of the American Chemical Society, 140(16), 5375–5384. doi: 10.1021/jacs.7b10306
  • American Chemical Society
  • View : 885
  • Download : 0
Article
Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion
  • 2017-07
  • Ryu, Taek Hee. (2017-07). Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion. Nano Letters, 17(7), 4061–4066. doi: 10.1021/acs.nanolett.7b00596
  • American Chemical Society
  • View : 756
  • Download : 0
Article
Unraveling the Magnesium-Ion Intercalation Mechanism in Vanadium Pentoxide in a Wet Organic Electrolyte by Structural Determination
  • 2017-07
  • Lim, Sung-Chul. (2017-07). Unraveling the Magnesium-Ion Intercalation Mechanism in Vanadium Pentoxide in a Wet Organic Electrolyte by Structural Determination. Inorganic Chemistry, 56(14), 7668–7678. doi: 10.1021/acs.inorgchem.7b00204
  • American Chemical Society
  • View : 950
  • Download : 0
Article
Inverse relationship of dimensionality and catalytic activity in CO2 transformation: a systematic investigation by comparing multidimensional metal-organic frameworks
  • Babu, Robin ; 
  • Roshan, Roshith ; 
  • Gim, Yeongrok ; 
  • Jang, Yun Hee ; 
  • Kurisingal, Jintu Francis ; 
  • Kim, Dong Woo ; 
  • Park, Dae-Won
  • 2017-08
  • Babu, Robin. (2017-08). Inverse relationship of dimensionality and catalytic activity in CO2 transformation: a systematic investigation by comparing multidimensional metal-organic frameworks. Journal of Materials Chemistry A, 5(30), 15961–15969. doi: 10.1039/c7ta04004k
  • Royal Society of Chemistry
  • View : 855
  • Download : 0
Article
Charge transfer in graphene/polymer interfaces for CO2 detection
  • Kim, Kihyeun ; 
  • Son, Myungwoo ; 
  • Pak, Yusin ; 
  • Chee, Sang-Soo ; 
  • Auxilia, Francis Malar ; 
  • Lee, Byung-Kee ; 
  • Lee, Sungeun ; 
  • Kang, Sun Kil ; 
  • Lee, Chaedeok ; 
  • Lee, Jeong Soo ; 
    • et al
  • 2018-07
  • Kim, Kihyeun. (2018-07). Charge transfer in graphene/polymer interfaces for CO2 detection. doi: 10.1007/s12274-017-1857-z
  • Tsinghua University Press
  • View : 1222
  • Download : 0
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