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Dr. SHYAMA CHARAN MANDAL
Postdoctoral Researcher
Stanford University & SLAC National Accelerator Laboratory, USA

Hi,
Welcome to my webpage. You can gain insights in the following topics.
  • Designing Tomorrow’s Catalysts with Today’s Computation
  • Predictive Modeling of Catalytic Systems at the Atomic Scale
  • Advancing Catalysis Through Computational Insight
  • Exploring Reaction Mechanisms via Quantum Chemistry and Modeling
  • From First Principles to Functional Catalysts

Latest Publication

Metal-Independent Correlations for Site-Specific Binding Energies of Relevant Catalytic Intermediates

Establishing energy correlations among different metals can accelerate the discovery of efficient and cost-effective catalysts for complex reactions. Using a recently introduced coordination-based model, we can predict site-specific metal binding energies that can be used as a descriptor for chemical reactions. In this study, we have examined a range of metals including Ag, Au, Co, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru and found linear correlations between predicted metal binding energy and adsorption energies of CH and O at various coordination environments for all the considered metals. Interestingly, all the metals correlate with one another under specific surface site coordination, indicating that different metals are interrelated in a particular coordination environment.

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