Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution
Lee, Ka Hung, Schnupf, Udo, Sumpter, Bobby G., Irle, StephanVolume:
3
Language:
english
Journal:
ACS Omega
DOI:
10.1021/acsomega.8b02213
Date:
December, 2018
File:
PDF, 5.61 MB
english, 2018