☰

Akash Bajaj - Publications

Affiliations: 
2016-2021 Massachusetts Institute of Technology, Cambridge, MA, United States 
Tree Info Similar researchers PubMed Report error

7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Cytter Y, Nandy A, Bajaj A, Kulik HJ. Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. The Journal of Physical Chemistry Letters. 4549-4555. PMID 35579948 DOI: 10.1021/acs.jpclett.2c01026  0.688
2022 Bajaj A, Duan C, Nandy A, Taylor MG, Kulik HJ. Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry. The Journal of Chemical Physics. 156: 184112. PMID 35568542 DOI: 10.1063/5.0089460  0.603
2022 Bajaj A, Kulik HJ. Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + . Journal of Chemical Theory and Computation. 18: 1142-1155. PMID 35081711 DOI: 10.1021/acs.jctc.1c01178  0.638
2021 Bajaj A, Kulik HJ. Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error. The Journal of Physical Chemistry Letters. 12: 3633-3640. PMID 33826346 DOI: 10.1021/acs.jpclett.1c00796  0.758
2019 Liu F, Yang T, Yang J, Xu E, Bajaj A, Kulik HJ. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis. Frontiers in Chemistry. 7: 219. PMID 31041303 DOI: 10.3389/fchem.2019.00219  0.671
2019 Bajaj A, Liu F, Kulik HJ. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. The Journal of Chemical Physics. 150: 154115. PMID 31005112 DOI: 10.1063/1.5091563  0.711
2017 Bajaj A, Janet JP, Kulik HJ. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost. The Journal of Chemical Physics. 147: 191101. PMID 29166114 DOI: 10.1063/1.5008981  0.7
Show low-probability matches.