72 citations · 137 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2023★ 30 cited
HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates
Peter M. Felker, Zlatko Bačić
We present the computational methodology which for the first time allows rigorous twelve-dimensional (12D) quantum calculations of the coupled intramolecular and intermolecular vib…
physics.chem-ph2016★ 72 cited
Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates
Joseph R. Cendagorta, Anna Powers, Timothy J. H. Hele +3
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H and D diffusion through…
physics.chem-ph2013★ 35 cited
Infrared spectroscopy of small-molecule endofullerenes
T. Rõõm, L. Peedu, Min Ge +13
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C and forms endohedral supramolecular complex H@C. In this confinement h…