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

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Article
AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies
  • Mandal, Sandip ; 
  • Chhetri, Khadka B. ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Maiti, Prabal K.
  • 2025-07
  • The Journal of Chemical Physics, v.163, no.2
  • American Institute of Physics
  • View : 363
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Article
Simulated annealing, spin-coating, and poling: in silico fabrication of ferroelectric polyvinylidene fluoride polymers on graphene as a model of a low-energy-consumption switching device
  • 2025-06
  • Jang, Yun Hee. (2025-06). Simulated annealing, spin-coating, and poling: in silico fabrication of ferroelectric polyvinylidene fluoride polymers on graphene as a model of a low-energy-consumption switching device. Sustainable Energy & Fuels, 9(12), 3225–3236. doi: 10.1039/d4se01009d
  • Royal Society of Chemistry
  • View : 198
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Article
Enhanced electrochemical performance through the structural core–shell morphological tuning of δ-MnO2@C@NiSe2 and realization of asymmetry energy storage devices
  • Ampasala, Surya Kiran ; 
  • Kokkiligadda, Samanth ; 
  • Yun, Tae Gwang ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee ; 
  • Um, Soong Ho
  • 2025-05
  • Ampasala, Surya Kiran. (2025-05). Enhanced electrochemical performance through the structural core–shell morphological tuning of δ-MnO2@C@NiSe2 and realization of asymmetry energy storage devices. Chemical Engineering Journal, 512. doi: 10.1016/j.cej.2025.162500
  • Elsevier
  • View : 405
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Temperature dependent thermoelectric transport in PEDOT-PSS conducting polymer: The effect of additives

Article
Temperature dependent thermoelectric transport in PEDOT-PSS conducting polymer: The effect of additives
  • Rohmer, Anthony ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee ; 
  • Limelette, Patrice
  • 2025-01
  • Rohmer, Anthony. (2025-01). Temperature dependent thermoelectric transport in PEDOT-PSS conducting polymer: The effect of additives. Journal of Applied Physics, 137(1). doi: 10.1063/5.0242275
  • American Institute of Physics
  • View : 273
  • Download : 40

Stretchable conducting polymer PEDOT:PSS treated with hard-cation-soft-anion ionic liquid designed from molecular modeling

Article
Stretchable conducting polymer PEDOT:PSS treated with hard-cation-soft-anion ionic liquid designed from molecular modeling
  • 2024-11
  • Lansac, Yves. (2024-11). Stretchable conducting polymer PEDOT:PSS treated with hard-cation-soft-anion ionic liquid designed from molecular modeling. Bulletin of the Korean Chemical Society, 45(11), 896–905. doi: 10.1002/bkcs.12908
  • Wiley
  • View : 145
  • Download : 25
Article
Resistance switching of graphene by gate-controlled polarization reorientation of polyvinylidene fluoride in a field effect transistor
  • 2024-09
  • Lee, Jinhee. (2024-09). Resistance switching of graphene by gate-controlled polarization reorientation of polyvinylidene fluoride in a field effect transistor. Physical Chemistry Chemical Physics, 26(37), 24649–24655. doi: 10.1039/d4cp03086a
  • Royal Society of Chemistry
  • View : 70
  • Download : 0

Active Sites of Mixed-Metal Core-Shell Oxygen Evolution Reaction Catalysts: FeO4 Sites on Ni Cores or NiN4 Sites in C Shells?

Article
Active Sites of Mixed-Metal Core-Shell Oxygen Evolution Reaction Catalysts: FeO4 Sites on Ni Cores or NiN4 Sites in C Shells?
  • 2024-06
  • Lim, Sung Soo. (2024-06). Active Sites of Mixed-Metal Core-Shell Oxygen Evolution Reaction Catalysts: FeO4 Sites on Ni Cores or NiN4 Sites in C Shells? ACS Omega, 9(24), 25748–25755. doi: 10.1021/acsomega.3c09920
  • American Chemical Society
  • View : 521
  • Download : 60
Article
FeO4-Type Active Sites Grown on Fe-Doped Ni Core Surfaces during the Initial Oxygen Evolution Reactions: Fe-Doping Effect?
  • 2024-05
  • Lim, Sung Soo. (2024-05). FeO4-Type Active Sites Grown on Fe-Doped Ni Core Surfaces during the Initial Oxygen Evolution Reactions: Fe-Doping Effect? The Journal of Physical Chemistry C, 128(20), 8199–8205. doi: 10.1021/acs.jpcc.3c08462
  • American Chemical Society
  • View : 396
  • Download : 0
Article
Diarylethene-Type Photochromic Electron Traps Extending Narrow Linear Dynamic Range of Organic Photodetectors. Design Principles and Fate After Electron Transfer. Self-Destructive or Self-Protective?
  • Choi, Changwon ; 
  • Jeon, Woojin ; 
  • Han, Ikhee ; 
  • Ahn, Jae Hwan ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee
  • 2024-04
  • Choi, Changwon. (2024-04). Diarylethene-Type Photochromic Electron Traps Extending Narrow Linear Dynamic Range of Organic Photodetectors. Design Principles and Fate After Electron Transfer. Self-Destructive or Self-Protective? The Journal of Physical Chemistry C, 128(17), 7053–7062. doi: 10.1021/acs.jpcc.3c07916
  • American Chemical Society
  • View : 200
  • Download : 0

Corrosion-driven droplet wetting on iron nanolayers

Article
Corrosion-driven droplet wetting on iron nanolayers
  • Ricard, Aurelien ; 
  • Restagno, Frederic ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Raspaud, Eric
  • 2023-10
  • Ricard, Aurelien. (2023-10). Corrosion-driven droplet wetting on iron nanolayers. Scientific Reports, 13(1). doi: 10.1038/s41598-023-45547-9
  • Nature Publishing Group
  • View : 136
  • Download : 41
Article
DNA groove preference shift upon phosphorylation of a protamine-like cationic peptide
  • Chhetri, Khadka B. ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Maiti, Prabal K.
  • 2023-11
  • Chhetri, Khadka B. (2023-11). DNA groove preference shift upon phosphorylation of a protamine-like cationic peptide. Physical Chemistry Chemical Physics, 25(45), 31335–31345. doi: 10.1039/d3cp03803c
  • Royal Society of Chemistry
  • View : 339
  • Download : 0
Article
Narrow-Wide Copolymers Designed for Red-Selective Absorption by Time-Dependent Density Functional Theory Calculations
  • Jeon, Woojin ; 
  • Choi, Changwon ; 
  • Cheon, Jiwon ; 
  • Lee, Jewon ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee
  • 2023-07
  • Jeon, Woojin. (2023-07). Narrow-Wide Copolymers Designed for Red-Selective Absorption by Time-Dependent Density Functional Theory Calculations. The Journal of Physical Chemistry C, 127(31), 15290–15299. doi: 10.1021/acs.jpcc.3c01587
  • American Chemical Society
  • View : 224
  • Download : 0

DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions

Article
DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions
  • 2023-09
  • Jang, Yun Hee. (2023-09). DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions. Nanoscale Advances, 5(18), 4798–4808. doi: 10.1039/d2na00847e
  • The Royal Society of Chemistry
  • View : 344
  • Download : 41
Article
Effect of phosphorylation of protamine-like cationic peptide on the binding affinity to DNA
  • Chhetri, Khadka B. ; 
  • Jang, Yun Hee ; 
  • Lansac, Yves ; 
  • Maiti, Prabal K.
  • 2022-12
  • Chhetri, Khadka B. (2022-12). Effect of phosphorylation of protamine-like cationic peptide on the binding affinity to DNA. Biophysical Journal, 121(24), 4830–4839. doi: 10.1016/j.bpj.2022.09.025
  • Biophysical Society
  • View : 459
  • Download : 0
Article
Protic Ionic Liquids for Intrinsically Stretchable Conductive Polymers
  • Kim, Minji ; 
  • Lee, Seung Yeob ; 
  • Kim, Jihyun ; 
  • Choi, Changwon ; 
  • Lansac, Yves ; 
  • Ahn, Hyungju ; 
  • Park, Sohee ; 
  • Jang, Yun Hee ; 
  • Lee, Seoung Ho ; 
  • Lee, Byoung Hoon
  • 2023-01
  • Kim, Minji. (2023-01). Protic Ionic Liquids for Intrinsically Stretchable Conductive Polymers. ACS Applied Materials & Interfaces, 15(2), 3202–3213. doi: 10.1021/acsami.2c17376
  • American Chemical Society
  • View : 287
  • Download : 0
Article
Narrow-Wide Copolymer for Strong Red-Color-Selective Absorption
  • Choi, Changwon ; 
  • Jeon, Woojin ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee
  • 2022-07
  • Choi, Changwon. (2022-07). Narrow-Wide Copolymer for Strong Red-Color-Selective Absorption. Journal of Physical Chemistry C, 126(29), 12230–12237. doi: 10.1021/acs.jpcc.2c02945
  • American Chemical Society
  • View : 270
  • Download : 0
Article
A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight
  • Kang, Mingyun ; 
  • Hassan, Syed Zahid ; 
  • Ko, Seong-Min ; 
  • Choi, Changwon ; 
  • Kim, Juhee ; 
  • Parumala, Santosh K. R. ; 
  • Kim, Yun-Hi ; 
  • Jang, Yun Hee ; 
  • Yoon, Jinhwan ; 
  • Jee, Dong-Woo ; 
    • et al
  • 2022-04
  • Kang, Mingyun. (2022-04). A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight. Advanced Materials, 34(17). doi: 10.1002/adma.202200526
  • Wiley-VCH Verlag
  • View : 347
  • Download : 0
Article
Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment
  • Choi, Changwon ; 
  • Izarra, Ambroise de ; 
  • Han, Ikhee ; 
  • Jeon, Woojin ; 
  • Lansac, Yves ; 
  • Jang, Yun Hee
  • 2022-02
  • Choi, Changwon. (2022-02). Hard-Cation-Soft-Anion Ionic Liquids for PEDOT:PSS Treatment. Journal of Physical Chemistry B, 126(7), 1615–1624. doi: 10.1021/acs.jpcb.1c09001
  • American Chemical Society
  • View : 527
  • Download : 0
Article
Effect of Bulky Atom Substitution on Backbone Coplanarity and Electrical Properties of Cyclopentadithiophene-Based Semiconducting Polymers
  • Park, Sohee ; 
  • Kim, Yejin ; 
  • Choi, Changwon ; 
  • Ahn, Hyungju ; 
  • Park, Taemin ; 
  • Lee, Seoung Ho ; 
  • Jang, Yun Hee ; 
  • Lee, Byoung Hoon
  • 2022-02
  • Park, Sohee. (2022-02). Effect of Bulky Atom Substitution on Backbone Coplanarity and Electrical Properties of Cyclopentadithiophene-Based Semiconducting Polymers. Macromolecular Rapid Communications, 43(4). doi: 10.1002/marc.202100709
  • John Wiley & Sons Ltd.
  • View : 592
  • Download : 0
Article
DNA-assisted assembly of cationic gold nanoparticles: Monte Carlo simulation
  • 2021-10
  • de Izarra, Ambroise. (2021-10). DNA-assisted assembly of cationic gold nanoparticles: Monte Carlo simulation. Soft Matter, 41(41), 9315–9325. doi: 10.1039/d1sm01014j
  • Royal Society of Chemistry
  • View : 492
  • Download : 0
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