DFT study of α- and β-d-mannopyranose at the B3LYP/6-311++G** level
- 1 February 2005
- journal article
- Published by Elsevier in Carbohydrate Research
- Vol. 340 (3), 459-468
- https://doi.org/10.1016/j.carres.2004.12.010
Abstract
No abstract availableKeywords
This publication has 32 references indexed in Scilit:
- Basis set effects on calculated geometries: 6‐311++G** vs. aug‐cc‐pVDZJournal of Computational Chemistry, 2004
- Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculationsCarbohydrate Research, 2004
- Conformational analysis and dynamics of mannobiosides and mannotriosides using Monte Carlo/stochastic dynamics simulationsCarbohydrate Research, 2004
- B3LYP/6-311++G** study of monohydrates of α- and β-d-glucopyranose: hydrogen bonding, stress energies, and effect of hydration on internal coordinatesCarbohydrate Research, 2004
- B3LYP/6-311++G** study of α- and β-d-glucopyranose and 1,5-anhydro-d-glucitol: 4C1 and 1C4 chairs, 3,OB and B3,O boats, and skew-boat conformationsCarbohydrate Research, 2004
- Ab initio computational study of β-cellobiose conformers using B3LYP/6-311++G**Carbohydrate Research, 2002
- A DFT/ab initio study of hydrogen bonding and conformational preference in model cellobiose analogs using B3LYP/6-311++G**Carbohydrate Research, 2002
- Computational studies on carbohydrates: I. Density functionalab initio geometry optimization on maltose conformationsJournal of Computational Chemistry, 2000
- THE EFFECT OF DIFFUSE FUNCTIONS FOR PROPER DESCRIPTION OF ENERGIES OF STRUCTURES OF D-GLUCOSEComputational Methods in Science and Technology, 2000
- Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydratesJournal of Computational Chemistry, 1999