3 papers
cond-mat.mtrl-sci2026
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
Adrian F. Rumson, Kyle R. Bryenton, Erin R. Johnson
Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion…
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
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…