Skip to main content
SpringerLink
Log in
Book cover

8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

A Conference Selection from Theoretical Chemistry Accounts

  • Book
  • © 2014

Overview

Editors:
  1. Juan J. Novoa

    1. Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  2. Manuel F. Ruiz López

    1. SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    View editor publications

    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

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 5)

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (25 chapters)

  1. Front Matter

    Pages i-vi
    Download chapter PDF

  2. Preface to the ESPA-2012 special issue

    • Juan J. Novoa, Manuel F. Ruiz-López
    Pages 1-4

  3. The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

    • Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde
    Pages 5-15

  4. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

    • R. Verzeni, O. Mó, A. Cimas, I. Corral, M. Yáñez
    Pages 17-26

  5. Electronic structure studies of diradicals derived from Closo-Carboranes

    • Josep M. Oliva, Diego R. Alcoba, Luis Lain, Alicia Torre
    Pages 27-32

  6. A theoretical investigation of the CO2-philicity of amides and carbamides

    • Luis Miguel Azofra, Muhannad Altarsha, Manuel F. Ruiz-López, Francesca Ingrosso
    Pages 33-41

  7. Br2 dissociation in water clusters: the catalytic role of water

    • J. J. Santoyo-Flores, A. Cedillo, M. I. Bernal-Uruchurtu
    Pages 43-49

  8. Isodesmic reaction for pK a calculations of common organic molecules

    • Sebastián Sastre, Rodrigo Casasnovas, Francisco Muñoz, Juan Frau
    Pages 51-58

  9. Cooperativity of hydrogen and halogen bond interactions

    • Sławomir J. Grabowski
    Pages 59-68

  10. Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study

    • Manuel Monge-Palacios, Cipriano Rangel, Joaquin Espinosa-García, Hong Fu, Minghui Yang
    Pages 69-78

  11. Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect

    • Patricia Vindel-Zandbergen, Mirjam Falge, Bo Y. Chang, Volker Engel, Ignacio R. Sola
    Pages 79-88

  12. Exohedral interaction in cationic lithium metallofullerenes

    • Maitreyi Robledo, Fernando Martín, Manuel Alcamí, Sergio Díaz-Tendero
    Pages 89-96

  13. Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands

    • Nina Emel’yanova, Nataliya Sanina, Alexander Krivenko, Roman Manzhos, Konstantin Bozhenko, Sergey Aldoshin
    Pages 97-104

  14. Organometallic copper I, II or III species in an intramolecular dechlorination reaction

    • Albert Poater, Luigi Cavallo
    Pages 105-110

  15. Alkyl mercury compounds: an assessment of DFT methods

    • M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez
    Pages 111-118

  16. On the transferability of fractional contributions to the hydration free energy of amino acids

    • Josep M. Campanera, Xavier Barril, F. Javier Luque
    Pages 119-132

  17. A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein

    • Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
    Pages 133-141

  18. Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

    • Albert Poater, Luigi Cavallo
    Pages 143-155

  19. Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states

    • Joaquín Calbo, Juan Aragó, Enrique Ortí
    Pages 157-166

  20. Structures and energetics of organosilanes in the gaseous phase: a computational study

    • Ryusuke Futamura, Miguel Jorge, José R. B. Gomes
    Pages 167-176
Back to top

Keywords

About this book

This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. 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

  • Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    Juan J. Novoa

  • SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    Manuel F. Ruiz López

About the editors

Juan J. Novoa1 and Manuel F. Ruiz-Lopez2 (1)Departament de Química Física & IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, Barcelona, 08028, Spain
(2)SRSMC, Theoretical Chemistry and Biochemistry Group, University of Lorraine, CNRS, 54506 Vandoeuvre-les-Nancy, France

Juan J. Novoa (Corresponding author)
Email: juan.novoa@ub.edu
Manuel F. Ruiz-Lopez (Corresponding author)
Email: Manuel.Ruiz@univ-lorraine.fr

Bibliographic Information

Publish with us

Policies and ethics

Back to top

Search

Navigation