| Description |
1 online resource (v, 131 pages) : illustrations (some color) |
| Series |
Highlights in Theoretical Chemistry, 2194-8666 ; 4 |
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Highlights in theoretical chemistry ; v. 4.
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| Contents |
Machine generated contents note: Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review / Mostafa A. El-Sayed -- Role of step sites on water dissociation on stoichiometric ceria surfaces / Francesc Illas -- Proton exchange reactions of C2--C4 alkanes sorbed in ZSM-5 zeolite / Vudhichai Parasuk -- Effects of mutations on the absorption spectra of copper proteins: a QM/MM study / Xavier Assfeld -- Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach / Kaline Coutinho -- Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and [beta]-scission of the propyl radical / Oscar N. Ventura -- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in / Maria Joao Ramos -- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran / Mario Barbatti -- Methods of continuous translation of the origin of the current density revisited / P. Lazzeretti -- simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water / Sylvio Canuto |
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From the content: 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 |
| Summary |
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 |
| Bibliography |
Includes bibliographical references |
| Notes |
English |
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Online resource; title from PDF title page (SpringerLink, viewed October 21, 2013) |
| In |
Springer eBooks |
| Subject |
Chemistry, Physical and theoretical.
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Chemistry.
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Molecular structure.
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Chemistry
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Chemistry, Physical
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Molecular Structure
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physical chemistry.
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chemistry.
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molecular structure.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Chemistry, Physical and theoretical
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| Genre/Form |
Festschriften
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Festschriften.
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| Form |
Electronic book
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| Author |
Nascimento, Marco Antonio Chaer, honouree
|
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Ornellas, Fernando Rei, 1949- editor.
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Joao Ramos, Maria, editor
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Aquino, Adelia J. A
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| ISBN |
9783642411632 |
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3642411630 |
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9783642411625 |
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3642411622 |
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