Naeem Ullah

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Publications (33)

• Excited‐state nonadiabatic dynamics simulations on the heptazine and adenine in a water environment: A mini review
  Journal of the Chinese Chemical Society 2023 DOI: 10.1002/jccs.202200445
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• Collaborative enhancement in charge separation and photon harvesting of 2D/2D heterojunction photocatalysts by horizontal loading of SnS2 nanosheets on g-CN films
  Catalysis Science & Technology 2022 DOI: 10.1039/d2cy00849a
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• Adenine ultrafast photorelaxation via electron-driven proton transfer
  Physical Chemistry Chemical Physics 2021 DOI: 10.1039/d1cp03162g
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• Solvents Hinder the Interlocking Rotation between Molecular Gears, as Revealed by Torque Calculations
  The Journal of Physical Chemistry C 2021 DOI: 10.1021/acs.jpcc.1c04239
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• Engineering the excited state of graphitic carbon nitride nanostructures by covalently bonding with graphene quantum dots
  Theoretical Chemistry Accounts 2020 DOI: 10.1007/s00214-019-2525-z
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• Nonradiative Excited-State Decay via Conical Intersection in Graphene Nanostructures
  ChemPhysChem 2019 DOI: 10.1002/cphc.201900532
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• DFT prediction of the structural, electronic, thermoelectric and optical properties of ternary pnictides MgBe2X2 (X = N, P, As, Sb, Bi)
  Solid State Communications 2019 DOI: 10.1016/j.ssc.2019.113667
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• Mechanism of the charge separation improvement in carbon-nanodot sensitized g-C3N4
  Applied Surface Science 2019 DOI: 10.1016/j.apsusc.2019.05.032
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• Revealing the trap emission in graphene-based nanostructures
  Carbon 2019 DOI: 10.1016/j.carbon.2019.05.054
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• Photoinduced Water–Heptazine Electron-Driven Proton Transfer: Perspective for Water Splitting with g-C3N4
  The Journal of Physical Chemistry Letters 2019 DOI: 10.1021/acs.jpclett.9b01248
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• n → π* Interaction Promoted Charge Carrier Transfer between Helical SWNTs and a 4-(1-Pyrenyl)phenyl Group
  The Journal of Physical Chemistry C 2019 DOI: 10.1021/acs.jpcc.9b01530
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• Mechanism of Charge Separation and Frontier Orbital Structure in Graphitic Carbon Nitride and Graphene Quantum Dots
  ChemPhysChem 2018 DOI: 10.1002/cphc.201800451
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• Exciton Self-Trapping in sp2 Carbon Nanostructures Induced by Edge Ether Groups
  The Journal of Physical Chemistry Letters 2018 DOI: 10.1021/acs.jpclett.8b01972
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• Tuning the optical properties of graphene quantum dots by selective oxidation
  Journal of Materials Chemistry C 2018 DOI: 10.1039/C8TC02083C
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• The effect of replacing pnictogen elements on the physical properties of SrMg2X2 (X = N, P, As, Sb, Bi) Zintl compounds
  Chinese Physics B 2018 DOI: 10.1088/1674-1056/27/4/047102
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• Structural and electronic properties of Y1-xGexTe (Y=Sn,Pb) by DFT
  Indian Journal of Pure and Applied Physics 2016
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• Structural, elastic, electronic and optical properties of bi-alkali antimonides
  Bulletin of Materials Science 2016 DOI: 10.1007/s12034-016-1300-1
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• Computational study of Cu2ZnSn(X1−xTex)4 (X = S, Se) for optoelectronic applications
  International Journal of Modern Physics B 2016 DOI: 10.1142/s021797921650137x
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• Direct band gap nature and optical response of BexMgyZn1−(x+y)Se
  Modern Physics Letters B 2016 DOI: 10.1142/s021798491650007x
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• Stacking nature and band gap opening of graphene: Perspective for optoelectronic applications
  Solid State Communications 2016 DOI: https://doi.org/10.1016/j.ssc.2016.07.005
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