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

A Conference Selection from Theoretical Chemistry Accounts

Editors:

ISBN: 978-3-642-41271-4 (Print) 978-3-642-41272-1 (Online)

Table of contents (25 chapters)

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  1. Front Matter

    Pages i-vi

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    Chapter

    Pages 1-4

    Preface to the ESPA-2012 special issue

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    Chapter

    Pages 5-15

    The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

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    Chapter

    Pages 17-26

    MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

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    Chapter

    Pages 27-32

    Electronic structure studies of diradicals derived from Closo-Carboranes

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    Chapter

    Pages 33-41

    A theoretical investigation of the CO2-philicity of amides and carbamides

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    Chapter

    Pages 43-49

    Br2 dissociation in water clusters: the catalytic role of water

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    Chapter

    Pages 51-58

    Isodesmic reaction for pK a calculations of common organic molecules

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    Chapter

    Pages 59-68

    Cooperativity of hydrogen and halogen bond interactions

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    Chapter

    Pages 69-78

    Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study

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    Chapter

    Pages 79-88

    Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect

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    Chapter

    Pages 89-96

    Exohedral interaction in cationic lithium metallofullerenes

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    Chapter

    Pages 97-104

    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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    Chapter

    Pages 105-110

    Organometallic copper I, II or III species in an intramolecular dechlorination reaction

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    Chapter

    Pages 111-118

    Alkyl mercury compounds: an assessment of DFT methods

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    Chapter

    Pages 119-132

    On the transferability of fractional contributions to the hydration free energy of amino acids

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    Chapter

    Pages 133-141

    A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein

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    Chapter

    Pages 143-155

    Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

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    Chapter

    Pages 157-166

    Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states

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    Chapter

    Pages 167-176

    Structures and energetics of organosilanes in the gaseous phase: a computational study

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    Chapter

    Pages 177-183

    Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

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