Ab initio computational study of β-cellobiose conformers using B3LYP/6-311++G**

Carbohydrate Research

Volumn 337, Issue 20, 2002, Pages 1833-1849

  Strati, Gina L ^a   Willett, Julious L ^a   Momany, Frank A ^a  

^a NATIONAL CENTER FOR AGRICULTURAL UTILIZATION RESEARCH   (United States)

Author keywords

Ab initio; Cellobiose; Conformations; Density functional; Geometry optimization

Indexed keywords

CALCULATIONS; CONFORMATIONS; CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; FREE ENERGY; GEOMETRY; HYDROGEN BONDS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION;

CONFORMERS;

CARBOHYDRATES;

CELLOBIOSE; DRUG DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; BIOENERGY; CARBOHYDRATE ANALYSIS; CHEMICAL STRUCTURE; CONFORMATION; CRYSTALLOGRAPHY; ELECTROCHEMICAL ANALYSIS; EMPIRICISM; GEOMETRY; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; THEORETICAL MODEL; VIBRATION; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; THERMODYNAMICS;

CARBOHYDRATE CONFORMATION; CELLOBIOSE; COMPUTER SIMULATION; ELECTRONS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; THERMODYNAMICS;

EID: 0037027548     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0008-6215(02)00267-7     Document Type: Article

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