Chemical reactivity from an ab initio molecular dynamics and Density Functional Theory perspective: Methodological aspects and applications in organic, inorganic and biochemistry

01 January 2009 → 30 December 2014
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Classical physics
    • Elementary particle and high energy physics
    • Other physical sciences
density functional theory
Project description

This research is intended to combine the research areas of conceptual DFT and ab initio molecular dynamics with each other since such a combined approach can provide significant added value in the complex study of chemical reactivity. This comprises on the one hand a methodological section, and on the other hand a section with applications in organic, inorganic, and biochemistry. 4.3.1. METHODOLOGICAL ASPECTS Objective 1: Sampling of the potential energy surface in the region of the reactants Initially AIMD simulations will be used to create an efficient sampling of the potential energy surface around the reactants involved in the reaction. There are known of instances where the reactants before starting the reaction must undergo a significant conformational change. As a result of the MD simulations energies, coordinates, velocities, ... at any time that a number of statistical variables, such as partition functions, correlation functions can be derived. [26] In this project we wish to pursue further the dynamic behavior of the reactivity and reactivity at the start of the reaction.