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

Bibliographic Details
Main Authors: Ka Hung Lee, Udo Schnupf, Bobby G. Sumpter, Stephan Irle
Format: Article
Language:English
Published: American Chemical Society 2018-12-01
Series:ACS Omega
Online Access:http://dx.doi.org/10.1021/acsomega.8b02213