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, Stephan

Lee, Ka Hung; Schnupf, Udo; Sumpter, Bobby G; Irle, Stephan.

Afiliación

Lee KH; Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan.
Schnupf U; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States.
Sumpter BG; Department of Chemistry and Biochemistry, Bradley University, Peoria, Illinois 61625, United States.
Irle S; Computational Sciences and Engineering Division & Chemical Sciences Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.

ACS Omega ; 3(12): 16899-16915, 2018 Dec 31.

Article en En | MEDLINE | ID: mdl-31458314

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2018 Tipo del documento: Article País de afiliación: Japón

Texto completo

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2018 Tipo del documento: Article País de afiliación: Japón