Kanungo B - Search Results

1

Benchmarking DFT approximations for studying apatites.

Roy A, Kanungo B, Patra PK, Bhattacharya B. Roy A, et al. Among authors: kanungo b. Phys Chem Chem Phys. 2024 Nov 26. doi: 10.1039/d4cp03169e. Online ahead of print. Phys Chem Chem Phys. 2024. PMID: 39589089

2

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Kaplan AD, Shahi C, Sah RK, Bhetwal P, Kanungo B, Gavini V, Perdew JP. Kaplan AD, et al. Among authors: kanungo b. J Chem Theory Comput. 2024 Jul 9;20(13):5517-5527. doi: 10.1021/acs.jctc.4c00560. Epub 2024 Jun 27. J Chem Theory Comput. 2024. PMID: 38937987

3

Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights.

Kanungo B, Kaplan AD, Shahi C, Gavini V, Perdew JP. Kanungo B, et al. J Phys Chem Lett. 2024 Jan 11;15(1):323-328. doi: 10.1021/acs.jpclett.3c03088. Epub 2024 Jan 3. J Phys Chem Lett. 2024. PMID: 38170179

4

Pyrogallol-based dipodal optical probe as new smart analytical tool for sustainable detection of cobalt in biosystem.

Dangi V, Kandhal J, Gupta A, Baral M, Kanungo BK. Dangi V, et al. Among authors: kanungo bk. Methods. 2023 Dec;220:79-89. doi: 10.1016/j.ymeth.2023.11.008. Epub 2023 Nov 11. Methods. 2023. PMID: 37956725

5

Exact and Model Exchange-Correlation Potentials for Open-Shell Systems.

Kanungo B, Hatch J, Zimmerman PM, Gavini V. Kanungo B, et al. J Phys Chem Lett. 2023 Nov 9;14(44):10039-10045. doi: 10.1021/acs.jpclett.3c01713. Epub 2023 Nov 1. J Phys Chem Lett. 2023. PMID: 37910134

6

Exchange correlation potentials from full configuration interaction in a Slater orbital basis.

Tribedi S, Dang DK, Kanungo B, Gavini V, Zimmerman PM. Tribedi S, et al. Among authors: kanungo b. J Chem Phys. 2023 Aug 7;159(5):054106. doi: 10.1063/5.0157942. J Chem Phys. 2023. PMID: 37530106

7

Efficient All-Electron Time-Dependent Density Functional Theory Calculations Using an Enriched Finite Element Basis.

Kanungo B, Rufus ND, Gavini V. Kanungo B, et al. J Chem Theory Comput. 2023 Feb 14;19(3):978-991. doi: 10.1021/acs.jctc.2c01052. Epub 2023 Jan 19. J Chem Theory Comput. 2023. PMID: 36656153

8

Schiff Bases: A Versatile Fluorescence Probe in Sensing Cations.

Kumari N, Singh S, Baral M, Kanungo BK. Kumari N, et al. Among authors: kanungo bk. J Fluoresc. 2023 May;33(3):859-893. doi: 10.1007/s10895-022-03135-6. Epub 2023 Jan 12. J Fluoresc. 2023. PMID: 36633727 Review.

9

A Comparison of Exact and Model Exchange-Correlation Potentials for Molecules.

Kanungo B, Zimmerman PM, Gavini V. Kanungo B, et al. J Phys Chem Lett. 2021 Dec 23;12(50):12012-12019. doi: 10.1021/acs.jpclett.1c03670. Epub 2021 Dec 13. J Phys Chem Lett. 2021. PMID: 34898217

10

Spectroscopic, photophysical, solution thermodynamics and computational study of europium and terbium complexes with a flexible quinolinol-based symmetric tripodal chelator.

Akbar R, Baral M, Kanungo BK. Akbar R, et al. Among authors: kanungo bk. Spectrochim Acta A Mol Biomol Spectrosc. 2021 Feb 15;247:119124. doi: 10.1016/j.saa.2020.119124. Epub 2020 Oct 27. Spectrochim Acta A Mol Biomol Spectrosc. 2021. PMID: 33161269

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