User menu

Theoretical chemistry in Belgium

Bibliographic reference Champagne, Benoît ; Deleuze, Michaël S. ; De Proft, Frank ; Leyssens, Tom. Theoretical chemistry in Belgium. In: Theoretical Chemistry Accounts, Vol. 132, no. 7, p. 1-13 (2013)
Permanent URL http://hdl.handle.net/2078.1/129956
  1. Florilège des Sciences en Belgique, II, p 133 (1980). Available for free downloading at http://www2.academieroyale.be/academie/documents/FLORILEGE_VOL0214276.pdf
  2. Geldof D., Krishtal A., Blockhuys F., Van Alsenoy C., Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms, 10.1007/s00214-012-1243-6
  3. Neyts Erik C., Bogaerts Annemie, Combining molecular dynamics with Monte Carlo simulations: implementations and applications, 10.1007/s00214-012-1320-x
  4. Cauët E., Carette T., Lauzin C., Li J. G., Loreau J., Delsaut M., Nazé C., Verdebout S., Vranckx S., Godefroid M., Liévin J., Vaeck N., From atoms to biomolecules: a fruitful perspective, 10.1007/s00214-012-1254-3
  5. Sutcliffe Brian, Is there an exact potential energy surface?, 10.1007/s00214-012-1215-x
  6. De Vleeschouwer Freija, Geerlings Paul, De Proft Frank, Radical electrophilicities in solvent, 10.1007/s00214-012-1245-4
  7. Ghysels An, Vandichel Matthias, Verstraelen Toon, van der Veen Monique A., De Vos Dirk E., Waroquier Michel, Van Speybroeck Veronique, Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system, 10.1007/s00214-012-1234-7
  8. Cedillo Andrés, Van Neck Dimitri, Bultinck Patrick, Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method, 10.1007/s00214-012-1227-6
  9. Fogueri Uma R., Kozuch Sebastian, Karton Amir, Martin Jan M. L., A simple DFT-based diagnostic for nondynamical correlation, 10.1007/s00214-012-1291-y
  10. Hajgató Balázs, Morini Filippo, Deleuze Michael S., Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics, 10.1007/s00214-012-1244-5
  11. Ceulemans A., Lijnen E., Fowler P. W., Mallion R. B., Pisanski T., S5 graphs as model systems for icosahedral Jahn–Teller problems, 10.1007/s00214-012-1246-3
  12. Phung Quan Manh, Vancoillie Steven, Delabie Annelies, Pourtois Geoffrey, Pierloot Kristine, Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies, 10.1007/s00214-012-1238-3
  13. Tai Truong Ba, Tam Nguyen Minh, Nguyen Minh Tho, The Boron conundrum: the case of cationic clusters B n + with n = 2–20, 10.1007/s00214-012-1241-8
  14. Dive G., Robiette R., Chenel A., Ndong M., Meier C., Desouter-Lecomte M., Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer, 10.1007/s00214-012-1236-5
  15. Ganesan Renuka, Remacle F., Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study, 10.1007/s00214-012-1255-2
  16. Zanti Giuseppe, Peeters Daniel, Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory, 10.1007/s00214-012-1300-1
  17. Vergote Thomas, Gathy Thomas, Nahra Fady, Riant Olivier, Peeters Daniel, Leyssens Tom, Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study, 10.1007/s00214-012-1253-4
  18. Avendaño-Franco Guillermo, Piraux Bernard, Grüning Myrta, Gonze Xavier, Time-dependent density functional theory study of charge transfer in collisions, 10.1007/s00214-012-1289-5
  19. Van Regemorter Tanguy, Guillaume Maxime, Sini Gjergji, Sears John S., Geskin Victor, Brédas Jean-Luc, Beljonne David, Cornil Jérôme, Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces, 10.1007/s00214-012-1273-0
  20. Original French text: En 1971, un essaimage se produit dans le Laboratoire de Chimie quantique de l’Université catholique de Louvain-la-Neuve. Le professeur J.M. André, entouré de plusieurs chercheurs, fonde aux Facultés universitaires de Namur un nouveau laboratoire. En accord avec le professeur Leroy, c’est à Namur qu’auront lieu désormais les recherches sur la chimie quantique des polymères
  21. Fripiat Joseph G., Harris Frank E., Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems, 10.1007/s00214-012-1257-0
  22. Hubin Pierre O., Jacquemin Denis, Leherte Laurence, André Jean-Marie, van Duin Adri C. T., Vercauteren Daniel P., Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction, 10.1007/s00214-012-1261-4
  23. Leherte Laurence, Vercauteren Daniel P., Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems, 10.1007/s00214-012-1259-y
  24. Liégeois Vincent, Champagne Benoît, Implementation in the Pyvib2 program of the localized mode method and application to a helicene, 10.1007/s00214-012-1284-x