Dr. Xavier Giménez


Publications List




  1. Authors: X.Giménez, J.M.Lucas, A.Aguilar
    Title: A preliminary hyperspherical study of the collinear C + HF --> CH + F reaction on an ab initio potential energy surface
    Reference: J. Mol. Struc. (THEOCHEM) 166 (1988) 403-408

  2. Authors: A.Solé, R.Sayós, J.M.Lucas, M.González, X.Giménez, M.Albertí, A.Aguilar
    Title: A quasiclassical trajectory study of the B + OH --> BO + H reaction.
    Reference: Quantum Chemistry. Basic Aspects, Actual Trends. R.Carbó (ed.) Studies in Physical and Theoretical Chemistry 62 (1989) 535-545 Elsevier Science Publishers B.V., Amsterdam.

  3. Authors: A.Aguilar, M.Albertí, X.Giménez, M.González, J.M.Lucas, R.Sayós, A.Solé
    Title: A theoretical approach on the dynamics of the collinear C + HI --> CH + I reaction.
    Reference: Quantum Chemistry. Basic Aspects, Actual Trends. R.Carbó (ed.) Studies in Physical and Theoretical Chemistry 62 (1989) 547-555 Elsevier Science Publishers B.V., Amsterdam.

  4. Authors: A.Aguilar, A.Solé, J.M.Lucas, M.González, R.Sayós, M.Albertí, X.Giménez, M.Gilibert
    Title: Theoretical aspects of the state selected reactive collisions
    Reference: Bull. Soc. R. Sciences Liège 3-4 (1989) 179-186

  5. Authors: X.Giménez, J.M.Lucas, A.Aguilar
    Title: Hyperspherical study of the collinear C + HF --> CH + F reaction. General dynamic behaviour
    Reference: Chem. Phys. 136 (1989) 115-126

  6. Authors: A.Aguilar, M.Albertí, M.Gilibert, X.Giménez, M.González, J.M.Lucas, R.Sayós, A. Solé
    Title: Estudio dinámico de la reacción C + HI --> CH + I mediante trayectorias cuasiclásicas tridimensionales
    Reference: An. Física A 86 (1990) 149-154

  7. Authors: A.Aguilar, X.Giménez, J.M.Lucas, O.Gervasi, A.Laganà
    Title: Li + HCl RIOSA cross section calculations on parallel computers
    Reference: Theor. Chim. Acta 79 (1991) 191-198

  8. Authors: A.Laganà, A.Aguilar, X.Giménez, J.M.Lucas
    Title: About the convergence of reactive infinite order sudden calculations on parallel computers
    Reference: J. Chem. Phys. 95 (1991) 2218-2219

  9. Authors: A.Aguilar, M.Albertí, R.Blasco, M.Gilibert, X.Giménez, M.González, J.M.Lucas, M.Prieto, R.Sayós, A.Solé
    Title: Theoretical characterization of transition state dynamical resonances in heavy-light-heavy reactions
    Reference: Laser Chem. 11 (1991) 291-302

  10. Authors: A.Laganà, A.Aguilar, X.Giménez, J.M.Lucas
    Title: On the dependence of the state (v,J) to state (v,'j') CSH cross-sections of the Cl+HCl reaction
    Reference: Faraday Discuss. Chem. Soc. 91 (1991) 121-122

  11. Authors: A.Laganà, X.Giménez, E. García, O. Gervasi
    Title: Parallel calculations of approximate 3D quantum cross sections: the Li+HF reaction
    Reference: Chem. Phys. Letters 176 (1991) 280-286

  12. Authors: A.Laganà, A.Aguilar, X.Giménez, J.M.Lucas
    Title: Heavy-Heavy-Light limit and exchanged atom isotopic effects in atom diatom reactivity
    Reference: Chem. Phys. Letters, 189 (1992) 138-143

  13. Authors: X.Giménez, M. Moreno, J.M. Lluch
    Title: Ab initio study of the NH3 + OH reaction
    Reference: Chem. Phys. 165 (1992) 41-46

  14. Authors: X.Giménez, J.M.Lucas, A.Aguilar, A.Laganà
    Title: Calculated versus measured vibrational state specific reactivity of H+F2
    Reference: J. Phys. Chem. 97 (1993) 8578-8582

  15. Authors: J.Grande, M.Albertí, X.Giménez, J.M.Lucas, A.Aguilar
    Title: Quasiclassical three-dimensional dynamics of the B+OH --> BO+H reaction: Dependence on the nature of the Potential-energy surface.
    Reference: J. Chem. Soc. Farady Trans. 89 (1993) 1587-1592

  16. Authors: A.Aguilar, M.Albertí, J.de Andrés, R.Blasco, M.Gilibert, X.Giménez, M.González, J.M.Lucas, M.Prieto, R.Sayós, A.Solé
    Title: Dinàmica molecular: l'estudi microscòpic de les reaccions químiques
    Reference: Butll. Soc. Cat. Cièn. XIV (1993) 47-85

  17. Authors: A.Laganà, A.Aguilar, X.Giménez, J.M.Lucas
    Title: The effect of vibrational adiabaticity on 3D properties of the Cl + HCl reaction
    Reference: Advances in Molecular Vibrations and Collision Dynamics: Quantum Reactive Scattering. Vol IIA, Ed. J.M.Bowman (JAI, Greenwich, 1994), pp. 183-201.

  18. Authors: A.Aguilar, M.Albertí, J.de Andrés, M.Gilibert, X.Giménez, M. González, J.M. Lucas, M.Prieto, R.Sayós, A.Solé
    Title: Crossed molecular beam study of the M+(1S) + Na(32 S) --> M+(1S) + Na(32P) collision system (M+= Li+, Na+,K+,Cs+) in the 0.05-3.00 keV energy range
    Reference: Chem. Phys. Letters 220 (1994) 267-273

  19. Authors: M. Albertí, X.Giménez, A. Aguilar
    Title: Product energy distributions and angular momentum disposal in HHL reactions via the CPOAM model
    Reference: Chem. Phys. 189 (1994) 677-685

  20. Authors: A.Aguilar, M. Albertí, X.Giménez, X. Grande, A. Laganà
    Title: On the product vibrational distribution of exoergic reactions: the B+OH system
    Reference: Chem. Phys. Letters 233 (1995) 201-206

  21. Authors: M. Gilibert, X.Giménez, M. González, R. Sayós, A. Aguilar
    Title: A comparison between experimental, quantum and quasiclassical properties for the N+O2 --> NO+O reaction
    Reference: Chem. Phys. 191 (1995) 1-15

  22. Authors: M. Albertí, X.Giménez, A. Aguilar, A. González-Ureña
    Title: Angular momenta correlation in kinematically constrained reactions: Application to Ba+HI --> BaI+H system
    Reference: Mol. Phys. 85 (1995) 949-963

  23. Authors: A.Aguilar, M. Gilibert, X.Giménez, M. González, R. Sayós
    Title: Dynamics of the N+NO --> N2+O atmospheric reaction on the 3A" ground potential energy surface: quantum dynamics study and comparison with quasiclassical and experimental results
    Reference: J. Chem. Phys. 103 (1995) 4496-4508

  24. Authors: A.Laganà, G.Ochoa de Aspuru, A.Aguilar, X.Giménez, J.M.Lucas
    Title: Threshold effects and reaction barrier in the Li + FH reaction and its isotopic variants
    Reference: J. Phys. Chem. 99 (1995) 11696-11700

  25. Authors: M. Gilibert, M. González, R. Sayós, A. Aguilar, X. Giménez, J. Hijazo
    Title: Reactive cross sections involving atomic nitrogen and ground and vibrationally excited molecular oxigen and nitric oxide.
    Reference: "Molecular Physics and Hypersonic flows". M. Capitelli (Ed.). NATO ASI Series, Vol. C 482 (Kluwer, Dordrecht, 1996). pp. 53-84

  26. Authors: M. González, R.M. Blasco, X. Giménez, A. Aguilar
    Title: A quasiclassical and approximate quantum mechanical study of the intramolecular isotope effect in proton transfer elementary reactions: the Ne+HD+ --> NeH+ (NeD+)+D(H) system at low and moderate collision energies (0.02-0.77 eV)
    Reference: Chem. Phys. 209 (1996) 355-365

  27. Authors: M. Gilibert, R.M. Blasco, M. González, X. Giménez, A. Aguilar, I. Last, M. Baer
    Title: Three-Dimensional quantum mechanical treatment of the reaction Ne+H2+ --> NeH++H
    Reference: J. Phys. Chem. 101 (1997) 6821-6823

  28. Authors: J. Sogas, M. Albertí, X. Giménez, R. Sayós, A. Aguilar
    Title: Dynamics of the four-atom BO+H2 --> HBO+H reaction: potential energy surface and reaction selectivity from QCT calculations
    Reference: J. Phys. Chem. 101 (1997) 8877-8886

  29. Authors: M. Albertí, X. Giménez, A. Aguilar, A. González-Ureña
    Title: Angular momenta correlation in kinematically constrained reactions II: application to the B+OH --> BO+H
    Reference: Mol. Phys. 93 (1998) 389-397

  30. Authors: F. Huarte-Larrañaga, X. Giménez, M. Albertí, A. Aguilar, A. Laganà, J.M. Alvariño
    Title: Energy mode effectiveness and tunneling in triatomic reactions: the energy threshold for the Mg+FH --> MgF+H reaction
    Reference: Chem. Phys. Letters. 282 (1998) 91-99

  31. Authors: F. Huarte-Larrañaga, X. Giménez, A. Aguilar and M. Baer
    Title: On the accuracy of reactive scattering calculations with absorbing potentials: a new implementation based on a generalized R-matrix propagation.
    Reference: Chem. Phys. Lett. 291 (1998) 346-350 (pdf)

  32. Authors: V. Aquilanti, S. Cavalli, D. de Fazio, A. Volpi, X. Giménez, A. Aguilar and J.M. Lucas
    Title: Hyperquantization algorithm: II. Implementation for the F+H2 reaction including electronic orbital and fine structure effects.
    Reference: J. Chem. Phys. 109 (1998) 3805-3818

  33. Authors: F. Huarte-Larrañaga, X. Giménez and A. Aguilar
    Title: The application of absorbing potentials to an invariant embedding scattering method: I. Theory and computational details.
    Reference: J. Chem. Phys. 109 (1998) 5761-5769

  34. Authors: F. Huarte-Larrañaga, X. Giménez and A. Aguilar
    Title: Comment to "Reactant-product decoupling approach to state-to-state dynamics calculation for bimolecular reaction and unimolecular fragmentation".
    Reference: Faraday Discuss. Chem. Soc. 110 (1998) 236-238

  35. Authors: X. Giménez, F. Huarte-Larrañaga, X. Grande, Y. Quirós, M. Albertí and A. Aguilar
    Title: Cross sections exhibiting quantum ressonances: the B+OH case
    Reference: J. Mol. Struct. (THEOCHEM) 463 (1999) 65-74

  36. Authors: M. Gilibert, X. Giménez, F. Huarte-Larrañaga, M. González, A. Aguilar, I. Last and M. Baer
    Title: Accurate 3D quantum dynamical study of the Ne+H2+ --> NeH++H reaction
    Reference: J. Chem. Phys. 110 (1999) 6278-6287

  37. Authors: F. Huarte-Larrañaga, X. Giménez, M. Albertí, A. Aguilar, A. Laganà, J.M. Alvariño
    Title: The influence of initial energy on product vibrational distributions and isotopic mass effects in endoergic reactions: the Mg+FH case.
    Reference: Phys. Chem. Chem. Phys. 1 (1999) 1133-1139

  38. Authors: F. Huarte-Larrañaga, X. Giménez, J.M. Lucas, A. Aguilar and J.M. Launay
    Title: Exact quantum 3D cross sections for the Ne+H2+ --> NeH++H reaction by the hyperspherical method. Comparison with approximate quantum mechanical and classical results
    Reference: Phys. Chem. Chem. Phys. 1 (1999) 1125-1132

  39. Authors: V. Aquilanti, S. Cavalli, D. de Fazio, A. Volpi, A. Aguilar, X. Giménez and J.M. Lucas
    Title: Application of the diagonalization-truncation method to the hyperquantization algorithm
    Reference: Phys. Chem. Chem. Phys. 1 (1999) 1091-1098

  40. Authors: F. Huarte-Larrañaga, X. Giménez, J.M. Lucas and A. Aguilar
    Title: The application of absorbing potentials to an invariant embedding scattering method: II. Applications.
    Reference: J. Chem. Phys. 111 (1999) 1979-1987

  41. Authors: A. Bolloni, F. Huarte-Larrañaga and X. Giménez
    Title: The exact computation of atom-diatom reactive cross sections: the hyperspherical-propagative approach
    Reference: A. Riganelli and A. Lagana (Eds.): Lecture Notes in Chemistry, Springer-Verlag 75 (2000) 226-245

  42. Authors: X. Giménez
    Title: Femtoquimica
    Reference: Revista de la Societat Catalana de Quimica, 1 (2000) 36-48

  43. Authors: F. Huarte-Larrañaga, X. Giménez, J.M. Lucas, A. Aguilar and J.M. Launay
    Title: Detailed energy dependences of cross sections and rotational distributions for the Ne + H2+ --> NeH+ + H reaction.
    Reference: J. Phys. Chem. A 104 (2000) 10227-10233

  44. Authors: V. Aquilanti, G. Capecchi, S. Cavalli, D. de Fazio, P. Palmieri, C. Puzzarini, A. Aguilar, X. Gimenez and J.M. Lucas
    Title: The He + H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern
    Reference: Chem. Phys. Lett. 318 (2000) 619-628

  45. Authors: H. Szichman, M. Gilibert, M. Gonzalez, X. Gimenez and A. Aguilar
    Title: Four-dimensional quantum mechanical treatment of penta-atom systems: Case H2 + C2H --> H + C2H2; total reactive probabilities, cross sections and rate constants
    Reference: J. Chem. Phys. 113 (2000) 176-183.

  46. Authors: J. Sogas, M. Albertí, X. Giménez and A. Aguilar
    Title: Dynamics of excited rare-gas atoms with halide molecules: the Ar + ClF -> ArCl* + F, ArF* + Cl reaction.
    Reference: J. Phys. Chem. A 104 (2000) 10529-10537.

  47. Authors: R. Gelabert, X. Giménez, M. Thoss, H. Wang and W.H. Miller
    Title: A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator.
    Reference: J. Phys. Chem. A 104 (2000) 10321-10327

  48. Authors: P. Palmieri, C. Puzzarini, V. Aquilanti, G. Capecchi, S. Cavalli, D. de Fazio, A. Aguilar, X. Gimenez, J.M. Lucas
    Title: Ab initio dynamics of the He + H2+ --> HeH+ + H reaction: a new potential energy surface and quantum mechanical cross sections
    Reference: Mol. Phys. 98 (2000) 1835-1849 (pdf)

  49. Authors: R. Gelabert, X. Giménez, M. Thoss, H. Wang and W.H. Miller
    Title: Semiclassical description of diffraction and its quenching by the Forward-Backward version of the Initial Value Representation
    Reference: J. Chem. Phys. 114 (2001) 2572-2579.

  50. Authors: H. Wang, M. Thoss, K. Sorge, R. Gelabert, X. Gimenez and W.H. Miller
    Title: Semiclassical Description of Quantum Coherence Effects and Their Quenching: A Forward-Backward Initial Value Representation Study
    Reference: J. Chem. Phys. 114 (2001) 2562-2571.

  51. Authors: J. Gonzalez, X. Gimenez, J.M. Bofill
    Title: On the reaction path hamiltonian for polyatomic molecules
    Reference: J. Phys. Chem. A 105 (2001) 5022-5029

  52. Authors: H. Szichman, M. Gilibert, M. Gonzalez, X. Gimenez and A. Aguilar
    Title: A Four-dimensional quantum mechanical state-to-state study of the H2 + C2H --> H + C2H2 reaction
    Reference: J. Chem. Phys. 114 (2001) 9882-9894.

  53. Authors: J. Sogas, X. Giménez, M. Alberti, R. Sayos and A. Aguilar
    Title: Role of the BO bond in the reaction dynamics of BO+H2 --> HBO + H
    Reference: Chem. Phys. Lett. 347 (2001) 451-458

  54. Authors: V. Aquilanti, S. Cavalli, D. de Fazio, A. Volpi, A. Aguilar, X. Giménez and J.M. Lucas
    Title: Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross sections for F + H 2, including long-range and spin-orbit effects
    Reference: Phys. Chem. Chem. Phys. 4 (2002) 401-415

  55. Authors: H. Szichman, M. Gilibert, M. Albertí, X. Giménez, and A. Aguilar
    Title: A reduced dimensionality QM study of the BO+H2 --> HBO + H reaction: tunneling in polyatomic reactions
    Reference: Chem. Phys. Lett. 353 (2002) 446-454

  56. Authors: J. Gonzalez, X. Gimenez, J.M. Bofill
    Title: A Reaction Path - Liouville approach to the rate constant for polyatomic chemical reactions
    Reference: Phys. Chem. Chem. Phys 4 (2002) 2921-2926

  57. Authors: J. Gonzalez, X. Gimenez, J.M. Bofill
    Title: A Reaction Path Hamiltonian defined on a Newton path
    Reference: J. Chem. Phys. 116 (2002) 8713-8722

  58. Authors: A. Aguilar, M. Albertí, J. de Andrés, X. Giménez and J.M. Lucas
    Title: The prediction of chemical reactivity from first principles: collision and reaction dynamics
    Reference: Contributions to Science 2 (2002) 209-224

  59. Authors: L. Torres, R. Gelabert, X. Giménez, M. Moreno and J.M. Lluch
    Title: Semiclassical Initial Value Representation description of molecular structure problems: an elongated dihydrogen ruthenium complex
    Reference: J. Chem. Phys. 117 (2002) 7094-7101

  60. Authors: V. Aquilanti, S. Cavalli, D. de Fazio, A. Volpi, A. Aguilar, X. Giménez and J.M. Lucas
    Title: Reactivity enhanced by under the barrier tunneling and resonances: the F + H2 --> FH + H reaction
    Reference: Chem. Phys. Lett. 371 (2003) 504-509

  61. Authors: F. Huarte-Larranaga, X. Gimenez, J.M. Lucas, A. Aguilar, P. Honvault and J.-M. Launay
    Title: Exact and CS differential cross sections and opacity functions for the Ne + H2+ --> NeH+ + H reaction
    Reference: Chem. Phys. Lett. (submitted)

  62. Authors: X. Gimenez, R. Gelabert and W.H. Miller
    Title: Improved integration of trajectories and prefactors in the Herman-Kluk Initial Value Representation Semiclassical approach
    Reference: J. Chem. Phys. (in preparation)