Počet záznamů: 1

Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

  1. 1.
    0358957 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Csonka, G. I. - Kaminský, Jakub
    Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation.
    Journal of Chemical Theory and Computation. Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: MP2 * basis set extrapolation * saccharides
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.215, rok: 2011

    Correlated ab initio wave function calculations have been performed, using nonrelativistic frozen core MP2 complete basis set extrapolation model chemistry. The calculations have been made for three test sets of gas-phase saccharide conformations to provide reference values for their relative energies.
    Trvalý link: http://hdl.handle.net/11104/0196850