Theoretical Chemistry in Belgium

1. Front Matter

   Pages i-vi

   PDF

2. Preface

   • Benoît Champagne, Michael S. Deleuze, Frank De Proft, Tom Leyssens

   Pages 1-13

3. Is there an exact potential energy surface?

   • Brian Sutcliffe

   Pages 15-25

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

   • Andrés Cedillo, Dimitri Van Neck, Patrick Bultinck

   Pages 27-33

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

   • An Ghysels, Matthias Vandichel, Toon Verstraelen, Monique A. van der Veen, Dirk E. De Vos, Michel Waroquier et al.

   Pages 35-47

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

   • G. Dive, R. Robiette, A. Chenel, M. Ndong, C. Meier, M. Desouter-Lecomte

   Pages 49-59

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

   • Quan Manh Phung, Steven Vancoillie, Annelies Delabie, Geoffrey Pourtois, Kristine Pierloot

   Pages 61-69

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

   • Truong Ba Tai, Nguyen Minh Tam, Minh Tho Nguyen

   Pages 71-85

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

   • D. Geldof, A. Krishtal, F. Blockhuys, C. Van Alsenoy

   Pages 87-93

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

    • Balázs Hajgató, Filippo Morini, Michael S. Deleuze

    Pages 95-109

11. Radical electrophilicities in solvent

    • Freija De Vleeschouwer, Paul Geerlings, Frank De Proft

    Pages 111-123

12. S5 graphs as model systems for icosahedral Jahn–Teller problems

    • A. Ceulemans, E. Lijnen, P. W. Fowler, R. B. Mallion, T. Pisanski

    Pages 125-134

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

    • Thomas Vergote, Thomas Gathy, Fady Nahra, Olivier Riant, Daniel Peeters, Tom Leyssens

    Pages 135-147

14. From atoms to biomolecules: a fruitful perspective

    • E. Cauët, T. Carette, C. Lauzin, J. G. Li, J. Loreau, M. Delsaut et al.

    Pages 149-165

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

    • Renuka Ganesan, F. Remacle

    Pages 167-179

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

    • Joseph G. Fripiat, Frank E. Harris

    Pages 181-187

17. Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems

    • Laurence Leherte, Daniel P. Vercauteren

    Pages 189-204

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

    • Pierre O. Hubin, Denis Jacquemin, Laurence Leherte, Jean-Marie André, Adri C. T. van Duin, Daniel P. Vercauteren

    Pages 205-215

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

    • Tanguy Van Regemorter, Maxime Guillaume, Gjergji Sini, John S. Sears, Victor Geskin, Jean-Luc Brédas et al.

    Pages 217-224

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

    • Vincent Liégeois, Benoît Champagne

    Pages 225-239

Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

• Charge-transfer Processes
• Density Functional Theory
• Electron Momentum Spectroscopy
• Electronegativity Equalization Method
• Molecular Alignment Problems
• Potential Energy Surface
• Radical Electrophilicities in Solvent

• Laboratory of Theoretical Chemistry, University of Namur, Namur, Belgium

  Benoît Champagne

• Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Diepenbeek, Belgium

  Michael S. Deleuze

• Faculteit Wetenschappen, Free University of Brussels, Brussels, Belgium

  Frank De Proft

• Laboratory of Crystal Engineering Inst.of Condensed Matter and Nanoscience, Catholic University of Louvain, Louvain-La-Neuve, Belgium

  Tom Leyssens

"Benoît Champagne1  , Michael S. Deleuze2  , Frank De Proft3   and Tom Leyssens4  (1)Laboratory of Theoretical Chemistry, Unit of Physical Chemistry, Chemistry Department, University of Namur, Rue de Bruxelles, 61, 5000 Namur, Belgium
(2)Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Agoralaan Gebouw D, 3590 Diepenbeek, Belgium
(3)Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Brussels, Belgium
(4)Laboratory of Crystal Engineering, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place Louis Pasteur 1, bte L4.01.03, 1348 Louvain-La-Neuve, Belgium 
Benoît Champagne (Corresponding author)
Email: benoit.champagne@unamur.be
Michael S. Deleuze
Email: michael.deleuze@uhasselt.be
Frank De Proft
Email: fdeproft@vub.ac.be
Tom Leyssens
Email: tom.leyssens@uclouvain.be"

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