Akash Bajaj

Publications

1. Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U (2022)
2. Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory (2022)
3. Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry (2022)
4. Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error (2021)
5. Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling (2020)
6. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT (2019)
7. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis (2019)
8. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost (2017)