publications

publications by categories in reversed chronological order. generated by jekyll-scholar.

2026

  1. Ab Initio-Trained Machine Learning Molecular Dynamics Model for Radical Reactions in Hydrogen Combustion
    Zhiyu Shi, Aditya Lele, Ahren W. Jasper, and 2 more authors
    2026
    DOI
  2. Molecular dynamics simulation of nitrogen diffusion in iron and iron nitrides using ab initio data trained machine learning potentials
    Peijie Feng, Aditya Dilip Lele, Minhyeok Lee, and 2 more authors
    Physical Chemistry Chemical Physics, Apr 2026
    DOI
  3. Mechanistic Insights into the Suppression of Proton Intercalation and the Hydrogen Evolution Reaction through Phosphorus Doping in Tungsten Oxide
    Oguz Kaan Kucukosman, Hengfei Gu, Xueyuan Zhang, and 8 more authors
    ACS Electrochemistry, May 2026
    DOI
  4. Machine Learning Prediction of Transport Properties in Amorphous Polymer Electrolytes Using Chemically Informed Structural Descriptors
    Srinithin Ganesh, Tyler Paupst, Paromita Nath, and 1 more author
    ChemRxiv, 2026
    DOI
  5. Hierarchy of defects in modulating the lattice thermal conductivity
    Eddie Tang, Vid Liam Stijelja, Prithvi Ravi, and 2 more authors
    Physical Review B, 2026

2025

  1. Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts
    Aditya Dilip Lele, Zhiyu Shi, Shrey Khetan, and 3 more authors
    The Journal of Physical Chemistry C, Feb 2025
    DOI
  2. Plasma-Assisted Surface Nitridation of Proton Intercalatable WO3 for Efficient Electrocatalytic Ammonia Synthesis
    Zhiyuan Zhang, Christopher Kondratowicz, Jacob Smith, and 12 more authors
    ACS Energy Letters, Jun 2025
    DOI

2024

  1. Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data
    Zhiyu Shi, Aditya Dilip Lele, Ahren W. Jasper, and 2 more authors
    The Journal of Physical Chemistry A, 2024
    DOI
  2. Modelling the effect of surface charging on plasma synthesis of ammonia using DFT
    Aditya Dilip Lele, Yijie Xu, and Yiguang Ju
    Physical Chemistry Chemical Physics, 2024
    DOI
  3. Quasi-classical Trajectory Calculation of Rate Constants Using Ab-initio Trained Machine Learning Force Field (aML-MD)
    Zhiyu Shi, Aditya Lele, Ahren W. Jasper, and 2 more authors
    2024
    DOI

2023

  1. Methanol oxidation up to 100 atm in a supercritical pressure jet-stirred reactor
    Ziyu Wang, Hao Zhao, Chao Yan, and 7 more authors
    Proceedings of the Combustion Institute, 2023
    DOI
  2. Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics
    Efstratios M. Kritikos, Aditya Lele, Adri C. T. Duin, and 1 more author
    The Journal of Chemical Physics, Feb 2023
    DOI
  3. Assessment of the impact of reactor residence time distribution on non-equilibrium product selectivity of polypropylene pyrolysis using reactive molecular dynamics simulations
    Aditya Dilip Lele and Yiguang Ju
    Fuel, 2023
    DOI
  4. Depolymerization of plastics by means of electrified spatiotemporal heating
    Qi Dong, Aditya Dilip Lele, Xinpeng Zhao, and 16 more authors
    Nature, 2023
    DOI
  5. A stable atmospheric-pressure plasma for extreme-temperature synthesis
    Hua Xie, Ning Liu, Qian Zhang, and 21 more authors
    Nature, 2023
    DOI

2022

  1. ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis
    Aditya Lele, Predrag Krstic, and Adri C. T. Duin
    The Journal of Physical Chemistry A, Jan 2022
    DOI
  2. On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics
    Riju Banerjee, Tomotaroh Granzier-Nakajima, Aditya Lele, and 8 more authors
    ACS Applied Nano Materials, Jul 2022
    DOI
  3. A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion
    Efstratios M. Kritikos, Aditya Lele, Adri C. T. Duin, and 1 more author
    Combustion and Flame, 2022
    DOI

2021

  1. Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface
    Malgorzata Kowalik, Md Jamil Hossain, Aditya Lele, and 6 more authors
    Catalysts, 2021
    DOI
  2. ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
    Aditya Lele, Hyunguk Kwon, Karthik Ganeshan, and 2 more authors
    Fuel, 2021
    DOI

2020

  1. ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels
    Hyunguk Kwon, Aditya Lele, Junqing Zhu, and 4 more authors
    Fuel, 2020
    DOI

2019

  1. Experimental and Modeling Investigation of NO Formation Mechanism for Biodiesel and Its Blend with Methanol
    Aditya Lele, Karan Soni, Krithika Narayanaswamy, and 1 more author
    In WCX SAE World Congress Experience, Apr 2019
    DOI

2018

  1. Experimental and chemical kinetic modeling investigation of methyl butanoate as a component of biodiesel surrogate
    Aditya D. Lele, Sonal K. Vallabhuni, Kai Moshammer, and 3 more authors
    Combustion and Flame, 2018
    DOI
  2. Autoignition studies of Liquefied Natural Gas (LNG) in a shock tube and a rapid compression machine
    Sonal K. Vallabhuni, Aditya D. Lele, Vaibhav Patel, and 5 more authors
    Fuel, 2018
    DOI

2017

  1. Surrogates for Biodiesel: Review and Challenges
    Aditya Dilip Lele, Krishnasamy Anand, and Krithika Narayanaswamy
    In Biofuels: Technology, Challenges and Prospects, 2017
    DOI