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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)

A Conference Selection from Theoretical Chemistry Accounts

  • Book
  • © 2016

Overview

Editors:
  1. Manuel F. Ruiz-Lopez

    1. Campus Vandoeuvre-lès-Nancy, Université de Lorraine, Nancy, France

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    You can also search for this editor in PubMed   Google Scholar

  2. Francisco J. Olivares del Valle

    1. Campus Badajoz, Universidad de Extremadura, Badajoz, Spain

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    You can also search for this editor in PubMed   Google Scholar

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

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Table of contents (24 chapters)

  1. Front Matter

    Pages i-vi
    Download chapter PDF

  2. Preface to the ESPA-2014 special issue

    • Manuel F. Ruiz-López, Francisco J. Olivares del Valle
    Pages 1-2

  3. AMOEBA force field parameterization of the azabenzenes

    • David Semrouni, Christopher J. Cramer, Laura Gagliardi
    Pages 3-13

  4. Triplet–singlet gap in structurally flexible organic diradicals

    • Daniel Reta Mañeru, Ibério de P. R. Moreira, Francesc Illas
    Pages 15-24

  5. Separating nuclear spin isomers using a pump–dump laser scheme

    • Rana Obaid, Daniel Kinzel, Markus Oppel, Leticia González
    Pages 25-31

  6. Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

    • Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger et al.
    Pages 33-40

  7. Invariant time-dependent exchange perturbation theory and its application to the particles collision problem

    • E. V. Orlenko, T. Latychevskaia, A. V. Evstafev, F. E. Orlenko
    Pages 41-56

  8. On the definition of molecular dynamic magnetizability

    • Paolo Lazzeretti
    Pages 57-67

  9. Toward (car)borane-based molecular magnets

    • Josep M. Oliva, Diego R. Alcoba, Ofelia B. Oña, Alicia Torre, Luis Lain, Josef Michl
    Pages 69-76

  10. Theoretical analysis of vibrational modes in uranyl aquo chloro complexes

    • F. Izquierdo-Ruiz, J. M. Menéndez, J. M. Recio
    Pages 77-84

  11. Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents

    • Georgia M. A. Junqueira, Fernando Sato
    Pages 85-91

  12. The driving force role of ruthenacyclobutanes

    • Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo, Albert Poater
    Pages 93-98

  13. Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers

    • Nicolás Ramos-Berdullas, Ana M. Graña, Marcos Mandado
    Pages 99-111

  14. Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system

    • Nicolás Ramos-Berdullas, Diego López-Carballeira, Marcos Mandado, Ignacio Pérez-Juste
    Pages 113-125

  15. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold

    • José L. C. Fajín, Filipe Teixeira, José R. B. Gomes, M. Natália D. S. Cordeiro
    Pages 127-139

  16. Structural relaxation effects on the lowest 4f−5d transition of Ce3+ in garnets

    • Quan Manh Phung, Zoila Barandiarán, Luis Seijo
    Pages 141-149

  17. A local topological view of pressure-induced polymorphs in SiO2

    • A. Morales-García, M. Marqués, J. M. Menéndez, R. Franco, V. G. Baonza, J. M. Recio
    Pages 151-158

  18. Noncovalent interactions in dimers and trimers of SO3 and CO

    • Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
    Pages 159-166

  19. Is the structure of hydroxide dihydrate OH− (H2O)2? An ab initio path integral molecular dynamics study

    • Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa
    Pages 167-172

  20. Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols

    • Marilia T. C. Martins-Costa, Manuel F. Ruiz-Lopez
    Pages 173-179
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Keywords

About this book

This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Editors and Affiliations

  • Campus Vandoeuvre-lès-Nancy, Université de Lorraine, Nancy, France

    Manuel F. Ruiz-Lopez

  • Campus Badajoz, Universidad de Extremadura, Badajoz, Spain

    Francisco J. Olivares del Valle

About the editors

Manuel F. Ruiz-López, University of Lorraine, Campus Vandoeuvre-lès-Nancy, Nancy, France
Francisco J. Olivares del Valle, University of Badajoz, Badajoz, Spain

Bibliographic Information

  • Book Title: 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)

  • Book Subtitle: A Conference Selection from Theoretical Chemistry Accounts

  • Editors: Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle

  • DOI: https://doi.org/10.1007/978-3-662-49221-5

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: Springer-Verlag Berlin Heidelberg 2016

  • Hardcover ISBN: 978-3-662-48793-8Published: 16 March 2016

  • Softcover ISBN: 978-3-662-56956-6Published: 25 April 2018

  • eBook ISBN: 978-3-662-49221-5Published: 04 March 2016

  • Edition Number: 1

  • Number of Pages: VI, 232

  • Number of Illustrations: 20 b/w illustrations, 10 illustrations in colour

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

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