Krishan Kanhaiya

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Publications (22)

• Analyzing the Li-Al-O Interphase of Atomic Layer-Deposited Al2O3 Films on Layered Oxide Cathodes Using Atomistic Simulations
  ACS Applied Materials and Interfaces 2024 DOI: 10.1021/acsami.3c15080
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• Implementing reactivity in molecular dynamics simulations with harmonic force fields
  Nature Communications 2024 DOI: 10.1038/s41467-024-50793-0
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• Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
  Journal of Chemical Theory and Computation 2023 DOI: 10.1021/acs.jctc.3c00750
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• Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, and Comparison with Carbon Nanotubes for High-Performance Composite Materials
  ACS Applied Nano Materials 2023 DOI: 10.1021/acsanm.2c05285
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• Hierarchically structured bioinspired nanocomposites
  Nature Materials 2023 DOI: 10.1038/s41563-022-01384-1
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• Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution
  Nano Letters 2022 DOI: 10.1021/acs.nanolett.2c00490
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• CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems
  Journal of Chemical Theory and Computation 2022 DOI: 10.1021/acs.jctc.1c00996
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• Force Field Parameterization and Molecular Dynamics Simulation of Epoxy Interaction with Boron Nitride Nanotube Surfaces
  Proceedings of the American Society for Composites - 37th Technical Conference, ASC 2022 2022
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• Force field parameterization and molecular dynamics simulation of epoxy resin interaction with boron nitride nanotube surfaces
  ChemRxiv 2022 DOI: 10.26434/chemrxiv-2022-c3t1b
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• Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
  arXiv 2021 DOI: 10.48550/arXiv.2107.14418
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