Theoretical Chemistry in Belgium

A Topical Collection from Theoretical Chemistry Accounts

ISBN: 978-3-642-41314-8 (Print) 978-3-642-41315-5 (Online)

Table of contents (23 chapters)

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  1. Front Matter

    Pages i-vi

  2. Chapter

    Pages 1-13


  3. Chapter

    Pages 15-25

    Is there an exact potential energy surface?

  4. Chapter

    Pages 27-33

    Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method

  5. Chapter

    Pages 35-47

    Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system

  6. Chapter

    Pages 49-59

    Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer

  7. Chapter

    Pages 61-69

    Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies

  8. Chapter

    Pages 71-85

    The Boron conundrum: the case of cationic clusters \({\rm{B}}^{+}_{n}\) with n = 2–20

  9. Chapter

    Pages 87-93

    Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms

  10. Chapter

    Pages 95-109

    Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics

  11. Chapter

    Pages 111-123

    Radical electrophilicities in solvent

  12. Chapter

    Pages 125-134

    S5 graphs as model systems for icosahedral Jahn–Teller problems

  13. Chapter

    Pages 135-147

    Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study

  14. Chapter

    Pages 149-165

    From atoms to biomolecules: a fruitful perspective

  15. Chapter

    Pages 167-179

    Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study

  16. Chapter

    Pages 181-187

    Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems

  17. Chapter

    Pages 189-204

    Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems

  18. Chapter

    Pages 205-215

    Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

  19. Chapter

    Pages 217-224

    Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

  20. Chapter

    Pages 225-239

    Implementation in the Pyvib2 program of the localized mode method and application to a helicene

  21. Chapter

    Pages 241-250

    Time-dependent density functional theory study of charge transfer in collisions

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