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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for

Abhijit Boruah1, Manash Protim Borpuzari1, Rahul Kar1

  • 1Department of Chemistry, Dibrugarh University, Dibrugarh, Assam, 786004, India.

Journal of Computational Chemistry
|November 13, 2019
PubMed

Keywords:
DFTOERElong-range HF exchangetuned LC functionals

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