Collection
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
This issue of Theoretical Chemistry Accounts contains a recollection of some of the work presented and discussed at the 8th edition of the Electronic Structure: Principles and Applications (in short, ESPA-2012). The ESPA events are biennial international research conferences organized within the activities of the Spanish Theoretical Chemistry groups that co-organize the Interuniversity Doctorate in Theoretical Chemistry and Computational Modeling. The main aim behind all ESPA conferences, shared by the organizers of ESPA-2012, is promoting scientific excellence and exchange of ideas among their Ph. D. students, in a friendly environment. ESPA-2012 follows previous events held in Madrid, San Sebastián, Sevilla, Valladolid, Santiago de Compostela, Palma de Mallorca, and Oviedo. More information about ESPA-2012 can be found in this issues preface.
Articles (25 in this collection)
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Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect
Authors (first, second and last of 5)
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Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study
Authors (first, second and last of 5)
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A theoretical investigation of the CO2-philicity of amides and carbamides
Authors (first, second and last of 4)
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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
Authors (first, second and last of 4)
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A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes
Authors (first, second and last of 4)
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On the transferability of fractional contributions to the hydration free energy of amino acids
Authors
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MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers
Authors (first, second and last of 5)
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Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2
Authors
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Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO
Authors
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Electronic structure studies of diradicals derived from Closo-Carboranes
Authors (first, second and last of 4)
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A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein
Authors (first, second and last of 5)
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The one-electron picture in the Piris natural orbital functional 5 (PNOF5)
Authors (first, second and last of 4)
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Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands
Authors (first, second and last of 6)
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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
Authors (first, second and last of 4)
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Isodesmic reaction for pK a calculations of common organic molecules
Authors (first, second and last of 4)
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First-principles study of structure and stability in Si–C–O-based materials
Authors (first, second and last of 6)
