Gargi Agrahari

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Publications (7)

• Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices
  Computer Physics Communications 2023 DOI: 10.1016/j.cpc.2022.108654
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• Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy
  Molecular Simulation 2022 DOI: 10.1080/08927022.2022.2072497
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• Thermodynamic calculations using reverse Monte Carlo
  Physical Review E 2021 DOI: 10.1103/PhysRevE.104.044129
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• Speed-up of Monte Carlo simulations by preparing starting off-lattice structures that are close to equilibrium
  The Journal of Chemical Physics 2020 DOI: 10.1063/1.5131303
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• Inferring layer-by-layer composition in Au-Ag nanoparticles using a combination of X-ray Photoelectron Spectroscopy and Monte Carlo simulations
  Surface Science 2020 DOI: 10.1016/j.susc.2019.121503
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• Effect of Solvent on Segregation Behavior in Pt-Ni Bimetallic Alloy
  Springer Proceedings in Energy 2020 DOI: 10.1007/978-981-15-2666-4_24
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• Improved prediction of heat of mixing and segregation in metallic alloys using tunable mixing rule for embedded atom method
  Modelling and Simulation in Materials Science and Engineering 2017 DOI: 10.1088/1361-651x/aa92d3
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