3 citations · 6 across the 5 of their papers we have counts for
4 papers · 1 filter
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K. Panchagnula, D. Graf, K. R. Bryenton +3
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C
K. Panchagnula, D. Graf, E. R. Johnson +1
We investigate the endofullerene system Ne@C, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compa…
Translational eigenstates of He@C from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
K. Panchagnula, D. Graf, F. E. A. Albertani +1
We investigate the endofullerene system He@C with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C…
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K. Panchagnula, A. J. W. Thom
Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of P…