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Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry Accounts

Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry Accounts

          
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About the Book

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.
About the Author: 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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Product Details
  • ISBN-13: 9783662525029
  • Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
  • Binding: Paperback
  • Height: 279 mm
  • No of Pages: 131
  • Series Title: Highlights in Theoretical Chemistry
  • Sub Title: A Festschrift from Theoretical Chemistry Accounts
  • Width: 210 mm
  • ISBN-10: 366252502X
  • Publisher Date: 23 Aug 2016
  • Edition: Softcover reprint of the original 1st ed. 2014
  • Language: English
  • Returnable: Y
  • Spine Width: 8 mm
  • Weight: 335 gr


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