2 citations · 2 across the 1 of their papers we have counts for
2 papers
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…
q-bio.BM2017
The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules
Christina C. Roggatz, Mark Lorch, David M. Benoit
In this study, we assess the influence of solvation on the accuracy and reliability of nuclear shielding calculations for amino acids in comparison to experimental data. We focus p…