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

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

Table of Contents

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    Book Overview
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    Chapter 1 Preface to the ESPA-2012 special issue
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    Chapter 2 The one-electron picture in the Piris natural orbital functional 5 (PNOF5)
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    Chapter 3 MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers
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    Chapter 4 Electronic structure studies of diradicals derived from Closo -Carboranes
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    Chapter 5 A theoretical investigation of the CO 2 -philicity of amides and carbamides
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    Chapter 6 Br 2 dissociation in water clusters: the catalytic role of water
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    Chapter 7 Isodesmic reaction for p K a calculations of common organic molecules
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    Chapter 8 Cooperativity of hydrogen and halogen bond interactions
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    Chapter 9 Isotope effects on the dynamics properties and reaction mechanism in the Cl( 2 P) + NH 3 reaction: a QCT and QM study
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    Chapter 10 Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect
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    Chapter 11 Exohedral interaction in cationic lithium metallofullerenes
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    Chapter 12 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 13 Organometallic copper I, II or III species in an intramolecular dechlorination reaction
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    Chapter 14 Alkyl mercury compounds: an assessment of DFT methods
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    Chapter 15 On the transferability of fractional contributions to the hydration free energy of amino acids
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    Chapter 16 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 17 Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O 2
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    Chapter 18 Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states
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    Chapter 19 Structures and energetics of organosilanes in the gaseous phase: a computational study
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    Chapter 20 Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
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    Chapter 21 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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    Chapter 22 First-principles study of structure and stability in Si–C–O-based materials
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    Chapter 23 Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
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    Chapter 24 Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO
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    Chapter 25 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
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Title
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
Published by
Springer Berlin Heidelberg, October 2013
DOI 10.1007/978-3-642-41272-1
ISBNs
978-3-64-241271-4, 978-3-64-241272-1
Editors

Novoa, Juan J., Ruiz López, Manuel F.

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