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- Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill
- The Journal of chemical physics
- 2008

The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change… (More)

A log-derivative formulation of the prefactor term appearing in the semiclassical Herman-Kluk propagator is presented. The resulting new expression is found in practice to avoid the branch cut… (More)

- Javier González, Xavier Giménez, Josep Maria Bofill
- Journal of Computational Chemistry
- 2007

A classical reaction path, Liouville algorithm, as previously developed by the authors, has been reformulated in a more efficient form, based on the time-dependent first integral method from the… (More)

- Maria Fernanda Gonzalez, Xavier Giménez, Javier Gonzalez-Aguilar, Josep Maria Bofill
- The journal of physical chemistry. A
- 2007

A method for obtaining quantum trajectories from a discrete-variable representation computation of the quantum potential is presented. The method exploits the linearity of the Schrödinger equation,… (More)

- Javier González, Xavier Giménez, Josep Maria Bofill
- Journal of Computational Chemistry
- 2007

A new implementation of the classical reaction path-Liouville algorithm, as developed by the authors in the preceding paper, is tested with several chemical reactions. It results in a simple… (More)

- Maria Fernanda Gonzalez, Josep Maria Bofill, Xavier Giménez
- The journal of physical chemistry. A
- 2009

The tunnel effect in one-dimensional collision problems is analyzed in terms of numerical wavepacket time propagations, in position, momentum, and phase space representations of the problem. Bohm's… (More)

- Javier González, Josep Maria Bofill, Xavier Giménez
- The Journal of chemical physics
- 2004

The coherent-state wave packet dynamics of several model systems is analyzed in terms of Bohm's total potential. The quantum dynamics has been obtained by solving the time-dependent Schrodinger… (More)

María F. González, Josep Maria Bofill, Xavier Giménez, and F. Borondo Departament de Química Física, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain Centre Especial de Recerca en… (More)

- Javier González, Xavier Giménez, Josep Maria Bofill
- The Journal of chemical physics
- 2009

A derivation of a quantum reaction path Hamiltonian is proposed, which is based on a reformulation of the classical version of Gonzalez et al. [J. Phys. Chem. A 105, 5022 (2001)], and the resulting… (More)

- Rodrigo Martínez, Josep M. Lucas, Xavier Giménez, Antonio Aguilar, Miguel González
- The Journal of chemical physics
- 2006

The close-coupling hyperspherical (CCH) exact quantum method was used to study the title barrierless reaction up to a collision energy (E(T)) of 0.75 eV, and the results compared with quasiclassical… (More)