127 citations · 349 across the 11 of their papers we have counts for
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cond-mat.mtrl-sci2018
Combining DFT with ML to study size specific interactions between metal clusters and adsorbates
Shweta Mehta, Sheena Agarwal, Kavita Joshi
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cos…
cond-mat.mtrl-sci2018★ 19 cited
The Nature of Electrophilic Oxygen : Insights from Periodic Density Functional Theory Investigations
Nivedita Kenge, Sameer Pitale, Kavita Joshi
Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective cataly…