Antonio Fernández-Ramos

TL;DR: This review is concerned with the theoretical and computational modeling of bimolecular reactions, especially with generally applicable methods for kinetics (i.e., overall rates as opposed to detailed dynamics), and includes a basic theoretical framework that can be used for gas-phase thermal reactions, gas- phase microcanonical and state-selected reactions, and condensed-phase chemical reactions.

TL;DR: In this article, the rotational symmetry number for different molecular configurations and how to apply them to transition state theory is discussed. But special care is advised in the evaluation of symmetry numbers in the following situations: (i) reaction is symmetric, (ii) if reactants and/or transition states are chiral, (iii) if the reaction has multiple conformers for reactants or transition states and, (iv) if there is an internal rotation of part of the molecular system.

TL;DR: In this paper, the authors describe the application of variational transition state theory (VTST) to the calculation of chemical reaction rates, and present a review of the most important developments in this area.

TL;DR: In this article, an improved version of the large-curvature tunneling method is presented that more accurately treats the anharmonic potentials encountered along low-energy corner-cutting tunneling paths.

TL;DR: In this paper, a non-empirical, direct-dynamics method that uses ab initio quantum-chemical output as input data for the calculation of dynamic properties by means of the instanton approach is discussed.