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.
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Preface to the ESPA-2012 special issue |
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1 | (4) |
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The one-electron picture in the Piris natural orbital functional 5(PNOF5) |
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5 | (12) |
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MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers |
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17 | (10) |
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Electronic structure studies of diradicals derived from Closo-Carboranes |
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27 | (6) |
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A theoretical investigation of the CO2-philicity of amides and carbamides |
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33 | (10) |
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Br2 dissociation in water clusters: the catalytic role of water |
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43 | (8) |
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Isodesmic reaction for pKa calculations of common organic molecules |
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51 | (8) |
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Cooperativity of hydrogen and halogen bond interactions |
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59 | (10) |
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Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study |
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69 | (10) |
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Manipulating the singlet--triplet transition in ion strings by nonresonant dynamic Stark effect |
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79 | (10) |
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Patricia Vindel-Zandbergen |
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Exohedral interaction in cationic lithium metallofullerenes |
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89 | (8) |
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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 |
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97 | (8) |
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Organometallic copper I, II or III species in an intramolecular dechlorination reaction |
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105 | (6) |
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Alkyl mercury compounds: an assessment of DFT methods |
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111 | (8) |
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M. Merced Montero-Campillo |
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On the transferability of fractional contributions to the hydration free energy of amino acids |
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119 | (14) |
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A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein |
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133 | (10) |
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Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2 |
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143 | (14) |
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Theoretical study of the benzoquinone--tetrathiafulvalene--benzoquinone triad in neutral and oxidized/reduced states |
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157 | (10) |
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Structures and energetics of organosilanes in the gaseous phase: a computational study |
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167 | (10) |
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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces |
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177 | (8) |
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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 |
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185 | (12) |
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First-principles study of structure and stability in Si--C--O-based materials |
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197 | (6) |
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Simulating the optical properties of CdSe clusters using the RT-TDDFT approach |
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203 | (10) |
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Low-energy nanoscale clusters of (TiC)n n = 6, 12: a structural and energetic comparison with MgO |
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213 | (6) |
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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 |
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219 | |
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Juan J. Novoa1 and Manuel F. Ruiz-Lopez2 (1)Departament de Quķmica Fķsica & IQTCUB, Facultat de Quķmica, 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
