Marco Antonio Chaer Nascimento: A Festschrift From Theoretical Chemistry Accounts (highlights In Theoretical Chemistry)

In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry. 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