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

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

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.