U.S. flagAn official website of the United States government
                    Here's how you know **Official websites use .gov**
                            
                            A **.gov** website belongs to an official government organization in the United States.
 **Secure .gov websites use HTTPS**
                            
                            A **lock** (                            
                              A locked padlock                                                      
                            
                            ) or **https://** means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.


Menu Agricultural Research Service
						
                    U.S. DEPARTMENT OF AGRICULTURE
 Plant Polymer Research: Peoria, IL
 close



    Research

                    Research Projects
                                    Publications
                                    Collaborations
                                    News
                People

                    Staff Listing
                                    Careers


        


                    NCAUR HomepageSearch small
                    Search
            
            ARS Home
                                About ARS
                                Contact Us




ARS Home Midwest Area Peoria, Illinois National Center for Agricultural Utilization Research Plant Polymer Research Research Publications at this Location





- ARS National Programs
- Search for a scientific manuscript
- Search for a research project
- ARS Software
- Programs and Projects
- Collaborations
- Subjects of Investigation
- Publications

Title:   Author  item
                                            Momany, Frankitem
                                            Appell, Michaelitem
                                            Willett, Julious
  Submitted to: Meeting Abstract
                                    Publication Type: Abstract Only
                                    Publication Acceptance Date: 2/2/2004
                                    Publication  Date: 6/2/2004
                                    Citation: Momany, F.A., Appell, M.D., Willett, J.L. 2004. Dft study of hydrated carbohydrates: the elusive hessian. {abstract} p. 147.Interpretive Summary:
                                Technical Abstract: Water molecules were placed around several different carbohydrate molecules and the geometry optimized at the B3LYP/6-311++G** level of theory.  Our interest was to obtain equilabrated structures that could be used to determine thermodynamic parameters such as the zero point energy, enthalpy, entropy, and Gibbs free energy.  The resulting free energy was then used to determine approximately anomeric ratios for alpha and beta glucose hydrates, stability of cellobiose hydrate conformations, and hydroxymethyl rotamer populations.  The evaluation of the Hessian becomes very complicated for these complex weakly bound structures and the methods for obtaining an accurate Hessian will be described and compared.


Return to top


Connect with ARS Sign up


ARS Home
                            USDA.gov
                            Plain Writing
                            Policies & Links
                            Civil Rights Statements
                            FOIA
                            Accessibility Statement
                            Privacy Policy
                            Non-Discrimination Statement
                            Quality of Information
                            USA.gov
                            WhiteHouse.gov