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, 1312113127 (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, 1686016873 (10.1021/jp8068877)