activity
20172025
most citedA Smolyak algorithm adapted to a system-bath separation: application to an encapsulated molecule with large amplitude motions

12 citations · 22 across the 6 of their papers we have counts for

collaborators
Showing 2021Show all

2 papers · 1 filter

cond-mat.mtrl-sci2021★ 2 cited

The vibrational properties of benzene on an ordered water ice surface

Victoria H. J. Clark, David M. Benoit

We present a hybrid CCSD(T)+PBE-D3 approach to calculating the vibrational signatures for gas phase benzene and benzene adsorbed on an ordered water-ice surface. We compare the res…

physics.chem-ph2021★ 1 cited

A Large-scale Approach to Modelling Molecular Biosignatures: The Diatomics

Thomas M. Cross, David M. Benoit, Marco Pignatari +1

This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code.…