DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreter.

We present a modular and extendable software suite, DJMol, for performing molecular simulations and it is demonstrated with DFTB+, Siesta, Atomic Simulation Environment, and OpenMD codes. It supports many of the standard features of an integrated development environment and consists of a structure builder and viewer, which could be connected with these electronic structure codes along with a set of data analyzers. This program comprises Java and Python modules and its libraries to carry out a different set of modeling tasks in materials science and chemistry.

Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH(4) on Ni(111): a 15 dimensional study.

We present a fifteen-dimensional (15D) vibrational mode following calculation along the minimum energy path (MEP) of the dissociative chemisorption of CH(4) on Ni(111), based on density functional theory (DFT). The MEP has been obtained from the (climbing image) nudged elastic band and steepest descent methods employing a periodic DFT code. The MEP displays a late barrier of 1.