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The Thom Group

Kripa Panchagnula

Publications

Endofullerenes and Dispersion-Corrected Density Functional Approximations: A Cautionary Tale
K Panchagnula, D Graf, KR Bryenton, ER Johnson, AJW Thom
(2025)
(link to publication)
Nuclear Wavefunctions of Dispersion Bound Systems: Endohedral Eigenstates of Endofullerenes
K Panchagnula
(2024)
(doi: 10.17863/CAM.115396)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70
K Panchagnula, D Graf, ER Johnson, AJW Thom
– The Journal of chemical physics
(2024)
161,
054308
(doi: 10.1063/5.0223298)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
K Panchagnula, D Graf, ER Johnson, AJW Thom
(2024)
(link to publication)
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression.
K Panchagnula, D Graf, FEA Albertani, AJW Thom
– Journal of Chemical Physics
(2024)
160,
104303
(doi: 10.1063/5.0197903)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
(2024)
(link to publication)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
– The Journal of Chemical Physics
(2023)
159,
164308
(doi: 10.1063/5.0170010)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
(2023)
(link to publication)

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