42 citations · 147 across the 24 of their papers we have counts for
3 papers · 1 filter
Population Analysis with Wannier Orbitals
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their intera…
PASTA: Python Algorithms for Searching Transition stAtes
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the react…
An improved d-band model of the catalytic activity of magnetic transition metal surfaces
Satadeep Bhattacharjee, Umesh V Waghmare, S. C. Lee
The d-band center model of Hammer and Nørskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this mo…