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Marco Antonio Chaer Nascimento

A Festschrift from Theoretical Chemistry Accounts

  • Book
  • © 2014

Overview

Editors:
  1. Fernando R. Ornellas

    1. Departamento de Química Fundamental, Instituto de Química, University of São Paulo, São Paulo, Brazil

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  2. Maria João Ramos

    1. REQUIMTE, Depart. de Química e Bioquimic, University of Porto, Faculty of Science, Porto, Portugal

    View editor publications

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  • Selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover
  • Written by experts

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 4)

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-v
    Download chapter PDF

  2. Preface

    • Fernando R. Ornellas, Maria João Ramos
    Pages 1-5

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

    • Paul Szymanski, Mostafa A. El-Sayed
    Pages 7-18

  4. Role of step sites on water dissociation on stoichiometric ceria surfaces

    • Silvia Fuente, María M. Branda, Francesc Illas
    Pages 19-25

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

    • Kanjarat Sukrat, Daniel Tunega, Adelia J. A. Aquino, Hans Lischka, Vudhichai Parasuk
    Pages 27-38

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

    • Antonio Monari, Thibaut Very, Jean-Louis Rivail, Xavier Assfeld
    Pages 39-47

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

    • Marcus V. A. Damasceno, Benedito J. Costa Cabral, Kaline Coutinho
    Pages 49-62

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

    • Marc E. Segovia, Kenneth Irving, Oscar N. Ventura
    Pages 63-80

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

    • João V. Ribeiro, Nuno M. F. S. A. Cerqueira, Irina S. Moreira, Pedro A. Fernandes, Maria João Ramos
    Pages 81-87

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

    • Rachel Crespo-Otero, Mario Barbatti
    Pages 89-102

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

    • P. Lazzeretti
    Pages 103-115

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

    • Rodrigo M. Gester, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi, Sylvio Canuto
    Pages 117-124

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

    • Alvaro Valdés, Patricia Barragán, Cristina Sanz-Sanz, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio
    Pages 125-131
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Keywords

About this book

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.

Editors and Affiliations

  • Departamento de Química Fundamental, Instituto de Química, University of São Paulo, São Paulo, Brazil

    Fernando R. Ornellas

  • REQUIMTE, Depart. de Química e Bioquimic, University of Porto, Faculty of Science, Porto, Portugal

    Maria João Ramos

About the editors

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

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