127 citations · 349 across the 11 of their papers we have counts for
11 papers
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…
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…
Ab initio Investigation of Effect of Vacancy on Dissociation of Water Molecule on Cu(111) Surface
Vaibhav Kaware, Kavita Joshi
Water dissociation is a rate limiting step in many industrially important chemical reactions. In this investigation, climbing image nudged elastic band (CINEB) method, within the f…
Partial Ionic Bonding in Homogeneous Sodium Clusters
Vaibhav Kaware, Kavita Joshi
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge…
Dopant Induced Stabilization of Silicon Cluster at Finite Temperature
Shahab Zorriasatein, Kavita Joshi, D. G. Kanhere
With the advances in miniaturization, understanding and controlling properties of significant technological systems like silicon in nano regime assumes considerable importance. It…
First principle investigation of the structural and electronic properties of the gallium clusters and their influence on the melting characteristics
Sailaja Krishnamurty, Kavita Joshi, Shahab Zorriasatein +1
First principle calculations have been performed to understand the experimentally observed size sensitive variations in the characteristics of heat capacities of gallium clusters […