Marco Antonio Chaer Nascimento (eBook)

Fernando R. Ornellas Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo, 05508-000, Brazil Email: frornell@usp.br Maria João Ramos Requimte, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto, Portugal Email: mjramos@fc.up.pt

Preface.- Role of step sites on water dissociation on stoichiometric ceria surfaces.- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters.- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran.- Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite.- Methods of continuous translation of the origin of the current density revisited.- Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical.- Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review.- Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach.- Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.