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Chemistry

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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.

Marco Antonio Chaer Nascimento

POST SECONDARY FOUR YEAR

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HTC: MARCO ANTONIO CHAER NASCIMENTO

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Front Cover.
Half Title Page.
Title Page.
Copyright Page.
Contents.
Preface.
List of Publications of Professor Marco Antonio Chaer Nascimento.
1: Some Recent Developments in Photoelectrochemical Water Splitting Using Nanostructured TiO2: A Short Review.
2: Role of Step Sites on Water Dissociation on Stoichiometric Ceria Surfaces.
3: Proton Exchange Reactions of C2&#x2013;C4 Alkanes Sorbed in ZSM-5 Zeolite.
4: Effects of Mutations on the Absorption Spectra of Copper Proteins: A QM/MM Study.
5: Structure and Electronic Properties of Hydrated Mesityl Oxide: A Sequential Quantum Mechanics/Molecular Mechanics Approach.
6: Density Functional and Chemical Model Study of the Competition between Methyl and Hydrogen Scission of Propane and &#x03B2;-Scission of the Propyl Radical.
7: CompASM: An Amber-VMD Alanine Scanning Mutagenesis Plug-In.
8: Spectrum Simulation and Decomposition with Nuclear Ensemble: Formal Derivation and Application to Benzene, Furan and 2-Phenylfuran.
9: Methods of Continuous Translation of the Origin of the Current Density Revisited.
10: Erratum to: Methods of Continuous Translation of the Origin of the Current Density Revisited.
11: A Simple Analysis of the Influence of the Solvent-Induced Electronic Polarization on the 15N Magnetic Shielding of Pyridine in Water.
12: Theoretical Simulations of the Vibrational Predissociation Spectra of H5+ and D5+ Clusters.

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Marco Antonio Chaer Nascimento