Dr Nisha Mehta
McKenzie Fellow
School of Chemistry
18 Scholarly works
1 Projects
HIGHLIGHTS
2026
Journal article
Significance of the Dispersion Force for Ferroelectric Switching in ZnO and Related Materials
DOI: 10.1021/acs.jpcc.6c004802026
Research grants (other domestic)
Advancing Computational Tools to Explore Enzyme Reactivity and Antibiotic Discovery
2025
Journal article
Exploring the influence of (n − 1)d subvalence correlation and of spin–orbit coupling on chalcogen bonding
DOI: 10.1039/d4cp01877j2024
Journal article
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
DOI: 10.1002/jcc.272942023
Journal article
The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row
DOI: 10.1021/acs.jpca.3c005442023
Journal article
Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?
DOI: 10.1139/cjc-2022-02772022
Conference Proceedings
S66 noncovalent interactions benchmark re-examined: Composite localized coupled cluster approaches
DOI: 10.1063/5.0119282
RECENT SCHOLARLY WORKS
2022
Journal article
Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
DOI: 10.1021/acs.jpclett.2c026202022
Journal article
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
DOI: 10.1021/acs.jctc.2c004262022
Journal article
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
DOI: 10.1039/d2cp03938a2022
Journal article
MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?
DOI: 10.1021/acs.jpca.2c02494