8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts

8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts


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.

Table of contents

Front Matter....Pages i-vi
Preface to the ESPA-2012 special issue....Pages 1-4
The one-electron picture in the Piris natural orbital functional 5 (PNOF5)....Pages 5-15
MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers....Pages 17-26
Electronic structure studies of diradicals derived from Closo -Carboranes....Pages 27-32
A theoretical investigation of the CO 2 -philicity of amides and carbamides....Pages 33-41
Br 2 dissociation in water clusters: the catalytic role of water....Pages 43-49
Isodesmic reaction for p K a calculations of common organic molecules....Pages 51-58
Cooperativity of hydrogen and halogen bond interactions....Pages 59-68
Isotope effects on the dynamics properties and reaction mechanism in the Cl( 2 P) + NH 3 reaction: a QCT and QM study....Pages 69-78
Manipulating the singlettriplet transition in ion strings by nonresonant dynamic Stark effect....Pages 79-88
Exohedral interaction in cationic lithium metallofullerenes....Pages 89-96
Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with ?-SCN bridging ligands....Pages 97-104
Organometallic copper I, II or III species in an intramolecular dechlorination reaction....Pages 105-110
Alkyl mercury compounds: an assessment of DFT methods....Pages 111-118
On the transferability of fractional contributions to the hydration free energy of amino acids....Pages 119-132
A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein....Pages 133-141
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O 2 ....Pages 143-155
Theoretical study of the benzoquinonetetrathiafulvalenebenzoquinone triad in neutral and oxidized/reduced states....Pages 157-166
Structures and energetics of organosilanes in the gaseous phase: a computational study....Pages 167-176
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces....Pages 177-183
Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method....Pages 185-195
First-principles study of structure and stability in SiCO-based materials....Pages 197-201
Simulating the optical properties of CdSe clusters using the RT-TDDFT approach....Pages 203-211
Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO....Pages 213-218
A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X 2 (2-X-3-methylpyridine) 2 (X = Cl and Br) complexes....Pages 219-230


  • Author: Juan J. Novoa, Manuel F. Ruiz-Lpez (auth.), Juan J. Novoa, Manuel F. Ruiz Lpez (eds.)
  • Edition: 1
  • Publication Date: 2014
  • Publisher: Springer-Verlag Berlin Heidelberg
  • ISBN-13: 9783642412714, 9783642412721
  • Pages: 228
  • Format: pdf
  • Size: 7.9M
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