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Chemistry - Theoretical and Computational Chemistry | Marco Antonio Chaer Nascimento - A Festschrift from Theoretical Chemistry Accounts

Marco Antonio Chaer Nascimento

A Festschrift from Theoretical Chemistry Accounts

Ornellas, Fernando, João Ramos, Maria (Eds.)

2014, V, 131 p. 61 illus., 22 illus. in color.

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

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.

Content Level » Research

Keywords » Density Functional Theory - Photo Electrochemical Water Splitting - Proton Exchange Reactions - QM/MM study - Spectrum Simulation and Decomposition

Related subjects » Atomic, Molecular, Optical & Plasma Physics - Physical Chemistry - Theoretical and Computational Chemistry

Table of contents 

Preface.- Role of step sites on water dissociation on stoichiometric ceria surfaces.- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters.- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran.- Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite.- Methods of continuous translation of the origin of the current density revisited.- Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical.- Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review.- Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach.- Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.

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