Publications: 2008
320. Munk, B. H.;
Burrows, C. J.; Schlegel, H. B.; An Exploration of
Mechanisms for the Transformation of 8-Oxoguanine to Guanidinohydantoin
and Spirodihydantoin by Density Functional Theory. J. Am Chem. Soc. 2008, 130, 5245-5256 (10.1021/ja7104448)
321. Zhou, J.; Schlegel, H. B.; Dissociation of
acetone radical cation (CH3COCH3+
∙ ® CH3CO+ +
CH3∙): An ab initio direct
classical trajectory study of the energy dependence
of the branching ratio. J. Phys. Chem. A
2008, 112, 13121–13127 (10.1021/jp8057492)
322. Verdolino, V.;
Cammi, R.; Munk, B. H.; Schlegel, H. B.; Calculation of pKa Values of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin
using Density Functional Theory and a Polarizable Continuum Model. J. Phys. Chem. B 2008, 112, 16860–16873 (10.1021/jp8068877)