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

ISBN-13: 9783642412714 / Angielski / Twarda / 2013 / 230 str.

Juan J. Novoa; Manuel F. Ruiz-Lopez

Opis

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.

Spis treści

Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces.- First-principles study of structure and stability in Si–C–O-based materials.- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein.- Preface to the ESPA-2012 special issue.- Br2 dissociation in water clusters: the catalytic role of water.- Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO.- Alkyl mercury compounds: an assessment of DFT methods.- Simulating the optical properties of CdSe clusters using the RT-TDDFT approach.- Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands.- Exohedral interaction in cationic lithium metallofullerenes.- Isodesmic reaction for pK a calculations of common organic molecules.- Organometallic copper I, II or III species in an intramolecular dechlorination reaction.- A theoretical investigation of the CO2-philicity of amides and carbamides.- Electronic structure studies of diradicals derived from Closo-Carboranes.- Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect.- Cooperativity of hydrogen and halogen bond interactions.- MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers.- The one-electron picture in the Piris natural orbital functional 5 (PNOF5).- Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states.- Structures and energetics of organosilanes in the gaseous phase: a computational study.- Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study.- A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes.- 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.- Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2.- On the transferability of fractional contributions to the hydration free energy of amino acids.

O autorze

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