Title 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) : a conference selection from theoretical chemistry accounts / edited by Juan J. Novoa, Manuel F. Ruiz-Lopez ; with contributions from Manuel Alcamí ... [and more]

Published Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint : Springer, 2014

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Description 1 online resource (vi, 230 pages) : illustrations (some color) Series Highlights in Theoretical Chemistry, 2194-8666 ; vol. 5 Highlights in theoretical chemistry ; v. 5. Contents 880-01 From the Contents: 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-CO-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 880-01/(S Machine generated contents note: Preface to the ESPA-2012 special issue / Manuel F. Ruiz-Lopez -- one-electron picture in the Piris natural orbital functional 5(PNOF5) / Jesus M. Ugalde -- MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers / M. Yanez -- Electronic structure studies of diradicals derived from Closo-Carboranes / Alicia Torre -- theoretical investigation of the CO2-philicity of amides and carbamides / Francesca Ingrosso -- Br2 dissociation in water clusters: the catalytic role of water / M.I. Bernal-Uruchurtu -- Isodesmic reaction for pKa calculations of common organic molecules / Juan Frau -- Cooperativity of hydrogen and halogen bond interactions / Slawomir J. Grabowski -- Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study / Minghui Yang -- Manipulating the singlet--triplet transition in ion strings by nonresonant dynamic Stark effect / Ignacio R. Sola -- Exohedral interaction in cationic lithium metallofullerenes / Sergio Diaz-Tendero -- Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with "μ-SCN" bridging ligands / Sergey Aldoshin -- Organometallic copper I, II or III species in an intramolecular dechlorination reaction / Luigi Cavallo -- Alkyl mercury compounds: an assessment of DFT methods / Manuel Yanez -- On the transferability of fractional contributions to the hydration free energy of amino acids / F. Javier Luque -- time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein / Jose M. Lluch -- Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2 / Luigi Cavallo -- Theoretical study of the benzoquinone--tetrathiafulvalene--benzoquinone triad in neutral and oxidized/reduced states / Enrique Orti -- Structures and energetics of organosilanes in the gaseous phase: a computational study / Jose R.B. Gomes -- Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces / Javier Fdez Sanz -- 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 / Alexander Ostermann -- First-principles study of structure and stability in Si--C--O-based materials / J.M. Recio -- Simulating the optical properties of CdSe clusters using the RT-TDDFT approach / Javier Fdez Sanz -- Low-energy nanoscale clusters of (TiC)n n = 6, 12: a structural and energetic comparison with MgO / Francesc Illas Summary 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 Bibliography Includes bibliographical references Notes Online resource; title from PDF title page (SpringerLink, viewed October 21, 2013) Subject Electronic structure -- Congresses Chemistry, Physical and theoretical -- Congresses SCIENCE -- Chemistry -- Physical & Theoretical. Chemistry, Physical and theoretical Electronic structure Genre/Form proceedings (reports) Conference papers and proceedings Conference papers and proceedings. Actes de congrès. Form Electronic book Author Novoa, Juan J., editor Ruiz-Lopez, M. F. (Manuel F.), editor. Alcami, Manuel ISBN 9783642412721 3642412726 3642412718 9783642412714

OTHER TI Contained in series (work) Theoretical chemistry accounts

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