Marco Antonio Chaer Nascimento

A Festschrift from Theoretical Chemistry Accounts

Editors:

ISBN: 978-3-642-41162-5 (Print) 978-3-642-41163-2 (Online)

Table of contents (12 chapters)

  1. Front Matter

    Pages i-v

  2. No Access

    Chapter

    Pages 1-5

    Preface

  3. No Access

    Chapter

    Pages 7-18

    Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review

  4. No Access

    Chapter

    Pages 19-25

    Role of step sites on water dissociation on stoichiometric ceria surfaces

  5. No Access

    Chapter

    Pages 27-38

    Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite

  6. No Access

    Chapter

    Pages 39-47

    Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

  7. No Access

    Chapter

    Pages 49-62

    Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach

  8. No Access

    Chapter

    Pages 63-80

    Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical

  9. No Access

    Chapter

    Pages 81-87

    CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

  10. No Access

    Chapter

    Pages 89-102

    Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

  11. No Access

    Chapter

    Pages 103-115

    Methods of continuous translation of the origin of the current density revisited

  12. No Access

    Chapter

    Pages 117-124

    A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water

  13. No Access

    Chapter

    Pages 125-131

    Theoretical simulations of the vibrational predissociation spectra of \({\rm{H}} ^{+}_{5}\) and \({\rm{D}}^{+}_{5}\) clusters