Ornellas, Fernando R.

Marco Antonio Chaer Nascimento

Ornellas, Fernando R. - Marco Antonio Chaer Nascimento, ebook


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Table of contents

1. Preface
Fernando R. Ornellas, Maria João Ramos

2. Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review
Paul Szymanski, Mostafa A. El-Sayed

3. Role of step sites on water dissociation on stoichiometric ceria surfaces
Silvia Fuente, María M. Branda, Francesc Illas

4. Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
Kanjarat Sukrat, Daniel Tunega, Adelia J. A. Aquino, Hans Lischka, Vudhichai Parasuk

5. Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
Antonio Monari, Thibaut Very, Jean-Louis Rivail, Xavier Assfeld

6. 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

7. 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

8. 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

9. Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
Rachel Crespo-Otero, Mario Barbatti

10. Methods of continuous translation of the origin of the current density revisited
P. Lazzeretti

11. 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

12. Theoretical simulations of the vibrational predissociation spectra of H^+_5 and D^+_5 clusters
Alvaro Valdés, Patricia Barragán, Cristina Sanz-Sanz, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Keywords: Chemistry, Theoretical and Computational Chemistry, Atomic/Molecular Structure and Spectra, Physical Chemistry

Publication year
Highlights in Theoretical Chemistry
Natural Sciences

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