Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry Accounts

Front Matter....Pages i-v
Preface....Pages 1-5
Some recent developments in photoelectrochemical water splitting using nanostructured TiO 2 : a short review....Pages 7-18
Role of step sites on water dissociation on stoichiometric ceria surfaces....Pages 19-25
Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite....Pages 27-38
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study....Pages 39-47
Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach....Pages 49-62
Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical....Pages 63-80
CompASM: an Amber-VMD alanine scanning mutagenesis plug-in....Pages 81-87
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran....Pages 89-102
Methods of continuous translation of the origin of the current density revisited....Pages 103-115
A simple analysis of the influence of the solvent-induced electronic polarization on the 15 N magnetic shielding of pyridine in water....Pages 117-124
Theoretical simulations of the vibrational predissociation spectra of $${\\rm{H}} ^{+}_{5}$$ and $${\\rm{D}}^{+}_{5}$$ clusters....Pages 125-131