D. Graf

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physics.chem-ph2025

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…

physics.chem-ph2024

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C $_{70}$

K. Panchagnula, D. Graf, E. R. Johnson +1

We investigate the endofullerene system Ne@C $_{70}$ , by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compa…

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C70​

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C $_{70}$