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Theoretical Chemistry in Belgium

A Topical Collection from Theoretical Chemistry Accounts

  • Book
  • © 2014

Overview

Editors:
  1. Benoît Champagne

    1. Laboratory of Theoretical Chemistry, University of Namur, Namur, Belgium

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  2. Michael S. Deleuze

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

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  3. Frank De Proft

    1. Faculteit Wetenschappen, Free University of Brussels, Brussels, Belgium

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  4. Tom Leyssens

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

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  • Selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover
  • Written by experts

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 6)

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Table of contents (23 chapters)

  1. Front Matter

    Pages i-vi
    Download chapter 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
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Keywords

About this book

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.

Editors and Affiliations

  • 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

About the editors

"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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