Akash Bajaj
Affiliations: | 2016-2021 | Massachusetts Institute of Technology, Cambridge, MA, United States |
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| Cytter Y, Nandy A, Bajaj A, et al. (2022) Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. The Journal of Physical Chemistry Letters. 4549-4555 |
| Bajaj A, Duan C, Nandy A, et al. (2022) Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry. The Journal of Chemical Physics. 156: 184112 |
| Bajaj A, Kulik HJ. (2022) Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + . Journal of Chemical Theory and Computation. 18: 1142-1155 |
| Bajaj A, Kulik HJ. (2021) Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. The Journal of Physical Chemistry Letters. 12: 3633-3640 |
| Liu F, Yang T, Yang J, et al. (2019) Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis. Frontiers in Chemistry. 7: 219 |
| Bajaj A, Liu F, Kulik HJ. (2019) Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. The Journal of Chemical Physics. 150: 154115 |
| Bajaj A, Janet JP, Kulik HJ. (2017) Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost. The Journal of Chemical Physics. 147: 191101 |