Theoretical Chemistry in Belgium

1. Preface
Benoît Champagne, Michael S. Deleuze, Frank Proft, Tom Leyssens

2. Is there an exact potential energy surface?
Brian Sutcliffe

3. 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 Neck, Patrick Bultinck

4. 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. Veen, Dirk E. Vos, Michel Waroquier, Veronique Speybroeck

5. 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

6. 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

7. The Boron conundrum: the case of cationic clusters B^+_n with n = 2–20
Truong Ba Tai, Nguyen Minh Tam, Minh Tho Nguyen

8. Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms
D. Geldof, A. Krishtal, F. Blockhuys, C. Alsenoy

9. Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
Balázs Hajgató, Filippo Morini, Michael S. Deleuze

10. Radical electrophilicities in solvent
Freija Vleeschouwer, Paul Geerlings, Frank De Proft

11. S5 graphs as model systems for icosahedral Jahn–Teller problems
A. Ceulemans, E. Lijnen, P. W. Fowler, R. B. Mallion, T. Pisanski

12. Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study
Thomas Vergote, Thomas Gathy, Fady Nahra, Olivier Riant, Daniel Peeters, Tom Leyssens

13. From atoms to biomolecules: a fruitful perspective
E. Cauët, T. Carette, C. Lauzin, J. G. Li, J. Loreau, M. Delsaut, C. Nazé, S. Verdebout, S. Vranckx, M. Godefroid, J. Liévin, N. Vaeck

14. Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study
Renuka Ganesan, F. Remacle

15. Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems
Joseph G. Fripiat, Frank E. Harris

16. Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
Laurence Leherte, Daniel P. Vercauteren

17. 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. Duin, Daniel P. Vercauteren

18. Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
Tanguy Regemorter, Maxime Guillaume, Gjergji Sini, John S. Sears, Victor Geskin, Jean-Luc Brédas, David Beljonne, Jérôme Cornil

19. Implementation in the Pyvib2 program of the localized mode method and application to a helicene
Vincent Liégeois, Benoît Champagne

20. Time-dependent density functional theory study of charge transfer in collisions
Guillermo Avendaño-Franco, Bernard Piraux, Myrta Grüning, Xavier Gonze

21. A simple DFT-based diagnostic for nondynamical correlation
Uma R. Fogueri, Sebastian Kozuch, Amir Karton, Jan M. L. Martin

22. Electronic structure analysis of small gold clusters Au
m
(m ≤ 16) by density functional theory
Giuseppe Zanti, Daniel Peeters

23. Combining molecular dynamics with Monte Carlo simulations: implementations and applications
Erik C. Neyts, Annemie Bogaerts

Nyckelord: Chemistry, Theoretical and Computational Chemistry, Atomic/Molecular Structure and Spectra, Physical Chemistry