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-Reference-Cited by-同舟云学术

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

Published:2018-12-07 Issue:12 Volume:3 Page:16899-16915
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Lee Ka Hung¹²^ORCID,Schnupf Udo³,Sumpter Bobby G.^ORCID,Irle Stephan¹^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

2. Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States

3. Department of Chemistry and Biochemistry, Bradley University, Peoria, Illinois 61625, United States

Funder

Oak Ridge National Laboratory

Ministry of Education, Culture, Sports, Science and Technology

Mund-Lagowski Department of Chemistry and Biochemistry, Bradley University

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acsomega.8b02213

Reference74 articles.

1. The Shape of Pyranoside Rings

2. Emil Fischer's discovery of the configuration of glucose. A semicentennial retrospect

3. Ribose Found in the Gas Phase

4. Six Pyranoside Forms of Free 2-Deoxy-D-ribose

5. Free Fructose Is Conformationally Locked

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