The reaction force F(Rc) of a process is the negative derivative of the potential energy V(Rc) of the system with respect to the intrinsic reaction coordinate Rc. For the dissociation of a bond, F(Rc) has a negative minimum ...

A low energy electron may attach to a molecule, forming a metastable resonance, which may dissociate into a stable anion and a neutral radical. Chloromethane has been a good target for dissociative electron attachment ...

In this work we analyze CO binding on small neutral copper clusters, Cu-n (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui ...

In this work we revisit the dissociative adsorption of methane on Ir(111) through density functional theory calculations. We focus on the role of surface defects entailing undercoordinated Ir atoms (e.g., steps), and ...

Quasiclassical trajectory calculations and vibrational-state-selected beam-surface measurements of CH4 chemisorption on Ir(111) reveal a nonthermal, hot-molecule mechanism for C-H bond activation. Low-energy vibrationally ...

The dissociation energy of HgO obtained through all electron 4-component DFT calculations shows good agreement with experimental data, opposing some high level calculations from literature. It suggests that the reaction ...

The dissociation energy of HgO obtained through all electron 4-component DFT calculations shows good agreement with experimental data, opposing some high level calculations from literature. It suggests that the reaction ...

The umbrella sampling methodology is applied in the framework of density functional theory and Car-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation of methanol and water on ...