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

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 singlet–triplet 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 “μ-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 benzoquinone–tetrathiafulvalene–benzoquinone 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 Si–C–O-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