Publications

Bold fonts indicate major contribution, either as the corresponding author (*) or the first author, including equally contributed first author (†).

2024

  1. Unraveling the Water Layer Structure Impact on CO2 Diffusion and Adsorption on Electrified Fe-4N-C
    Nam V. Tran, Lui Juyan, Ke Li, and Shuzhou Li
    In preparation, 2024
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  2. Deciphering the Influence of Water Structure on Diamond Tribological Properties through Deep Neural Network Molecular Dynamics
    Nam V. Tran, Daniel Melvin, Ke Li, Lui Juyan, and Shuzhou Li
    In preparation, 2024
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  3. TOC_angewandte_2024.jpeg
    Dynamic Adaptation of Active Site Driven by Dual-side Adsorption in Single-Atomic Catalysts During CO2 Electroreduction
    Nam V. Tran†, Liu Juyan†, and Shuzhou Li
    Angewandte, 2024
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  4. Influence of Tungsten Doping on Irradiation Resistance and Mechanical Properties of Fecr2v-Based Refractory Medium Entropy Alloys: An Integrated Experimental and Ab Initio Study
    Arman Hobhaydar, Yangfan Wang, Xiao Wang, David Wexler, Nam V. Tran*, Hongtao Zhu*, and Huijun Li
    Submitted, 2024
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  5. Superlubricity from mechanochemically activated aromatic molecules of natural origin: a new concept for green lubricationn
    Y. Long, A. Pacini, M. Ferrario, Nam V. Tran, S. Peeters, B. Thiebaut, S. Loehlé, J. M. Martin, M. C. Righi, and M. I. De Barros Bouchet
    Carbon, 2024
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  6. Unveiling the oxidation mechanism of CrTaTiMo refractory medium-entropy alloys: A synergy of density functional theory and ab initio molecular dynamics
    Xiao Wang, Arman Hobhaydar, Yangfan Wang, David Wexler, Nam V. Tran*, Hongtao Zhu*, and Huijun Li
    Materials & Design, 2024
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2023

  1. AdvanceScience2023.jpg
    Next-Generation Vitrimers Design Through Theoretical Understanding and Computational Simulations
    Ke Li†, Nam V. Tran†, Yuqing Pan†, Sheng Wang, Zhicheng Jin, Guoliang Chen, Shuzhou Li, Xian Jun Loh, and Zibiao Li
    Advanced Science, 2023
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  2. Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules
    Huong TT Ta, Nam V. Tran*, and Maria C. Righi*
    Langmuir, 2023
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  3. Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations
    Huong TT Ta, Nam V. Tran, and Maria C. Righi
    ACS Applied Nano Materials, 2023
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  4. Effect of tungsten doping on the irradiation resistance of FeCrV-based refractory medium entropy alloy for potential nuclear applications
    Arman Hobhaydar, Xiao Wang, Yangfan Wang, Huijun Li, Nam V. Tran*, and Hongtao Zhu*
    Journal of Alloys and Compounds, 2023
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2022

  1. Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces
    Nam V. Tran, and Maria C. Righi
    Carbon, 2022
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2021

  1. Anti-oxidation mechanism and interfacial chemistry of BN@CaCO3-SiO2 microcapsule-added sodium borate melt on the sliding steel surfaces at elevated temperatures
    Sang T. Pham, Kiet A. Tieu, Shanhong Wan, Weiwei Lei, Dan Liu, and Nam V. Tran
    Applied Surface Science, 2021
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  2. Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies
    Huong T. T. Ta, Nam V. Tran, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, and Thi D. Ta
    The Journal of Physical Chemistry C, 2021
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  3. A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface
    Huong T. T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, and Nam V. Tran
    The Journal of Physical Chemistry C, 2021
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  4. First-principles molecular dynamics study on the surface chemistry and nanotribological properties of MgAl layered double hydroxides
    Nam V. Tran, A. Kiet Tieu, and Hongtao Zhu
    Nanoscale, 2021
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2020

  1. Structural response of alkali metal borates at Fe2O3 sliding interface: The effect of alkali cations
    Huong T.T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, Nam V. Tran, Ha M. Le, and Thi D. Ta
    Computational Materials Science, 2020
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  2. Insights into the tribochemistry of sliding iron oxide surfaces lubricated by sodium silicate glasses: An ab initio molecular dynamics study
    Nam V. Tran, A. Kiet Tieu, Hongtao Zhu, Huong T.T. Ta, Pham T. Sang, Ha M. Le, and Thi D. Ta
    Applied Surface Science, 2020
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  3. Surface transformation and interactions of iron oxide in glassy lubricant: An ab initio study
    M.H. Le, A.K. Tieu, H. Zhu, D.T. Ta, H. Yu, T.T.H. Ta, and Nam V. Tran
    Chemical Physics, 2020
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  4. Intrinsic Effect of Alkali Concentration on Oxidation Reactivity and High-Temperature Lubricity of Silicate Melts between Rubbed Steel/Steel Contacts
    Sang T. Pham, Anh Kiet Tieu, Shanhong Wan, Jingcheng Hao, Hongtao Zhu, Nam V. Tran, and Phuong T. Do
    Langmuir, 2020
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  5. Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures
    Thi D. Ta, Ha M. Le, A. Kiet Tieu, Hongtao Zhu, Huong T. T. Ta, Nam V. Tran, Shanhong Wan, and Adri van Duin
    ACS Applied Nano Materials, 2020
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  6. JournalofAppliedPhysics2020.jpeg
    An ab initio study on the effects of Na passivation on friction reduction of an iron oxide surface
    Nam V. Tran, Anh K. Tieu, Hongtao Zhu, Huong T. T. Ta, Ha M. Le, and Thi D. Ta
    Journal of Applied Physics, 2020
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2019

  1. Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature
    Huong T.T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, Nam V. Tran, Bach H. Tran, Shanhong Wan, and Thi D. Ta
    Chemical Physics, 2019
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  2. Mechanisms of Pressure-Induced Structural Transformation in Confined Sodium Borate Glasses
    Huong T. T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, Nam V. Tran, and Thi D. Ta
    The Journal of Physical Chemistry B, 2019
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  3. Zero bias anomaly in the two-site Anderson-Hubbard model with Gaussian distribution for disorder
    Oanh K. T. Nguyen, Nam V. Tran, and Giang Huong Bach
    Journal of Physics: Conference Series, 2019
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  4. Physical and chemical insights into molecular adsorption of copolymer’s monomers on Rutile surface
    D.T. Ta, A.K. Tieu, H. Zhu, M.H. Le, T.T.H. Ta, Nam V. Tran, and S. Wan
    Chemical Physics, 2019
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2018

  1. First-Principles Study of the Adsorption and Depolymerization Mechanisms of Sodium Silicate on Iron Surfaces at High Temperature
    Nam V. Tran, A. Kiet Tieu, Hongtao Zhu, Huong T. T. Ta, Thi D. Ta, and Ha M. Le
    The Journal of Physical Chemistry C, 2018
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  2. Chemical origin of sodium phosphate interactions on iron and iron oxide surfaces by first principle calculations
    Huong T. T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, Thi D. Ta, Shanhong Wan, Nam V. Tran, and Ha M. Le
    The Journal of Physical Chemistry C, 2018
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  3. Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature
    M. H. Le, A. K. Tieu, H. Zhu, D. T. Ta, H. Yu, T. T. H. Ta, Nam V. Tran, and S. Wan
    Physical Chemistry Chemical Physics, 2018
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2015

  1. Magnetism in the Interfaces of the Sandwiched PbTiO3/LaAlO3/SrTiO3 Hetero-structure
    Bach Huong Giang, Nguyen Thuy Trang, Nam V. Tran, and Bach Thanh Cong
    Communications in Physics, 2015
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2014

  1. Two-Dimensional Electron Gas at the N-type Interface of the LaAlO3/SrTiO3 Hetero-Structure: A First Principle Study
    N T Trang, Nam V. Tran, P B Duy, and G H Bach
    Journal of Physics: Conference Series, 2014
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  2. Influences of metallic doping on anatase crystalline titanium dioxide: From electronic structure aspects to efficiency of TiO2-based dye sensitized solar cell (DSSC)
    Thuy Trang Nguyen, Nam V. Tran, and Bach Thanh Cong
    Materials Chemistry and Physics, 2014
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2013

  1. Charge transfer at organic–inorganic interface of surface-activated PbS by DFT method
    Nguyen Thuy Trang, Luu Manh Quynh, Nam V. Tran, and Hoang Nam Nhat
    Surface Science, 2013
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