Dr Marcelo Miranda

Responsibilities

• Integrated Masters Tutor
• Study Abroad Coordinator

Research interests

We use theoretical and computational methods to study chemical reaction dynamics, the branch of chemistry concerned with the dynamical process of transformation of reagents into products in the course of a chemical reaction. We try to explain what makes chemical reactions happen, how they proceed, what factors influence them, and when and how it is possible to exert control over a molecular collision and its outcome.

Our present research considers reaction dynamics at its deepest, most detailed level. We study the molecular mechanisms of elementary reactions (one-step reactions in the language of chemical kinetics) under single collision conditions, adopting both time-dependent and time-independent points of view. We are particularly interested in the influence of stereochemical effects on reaction mechanisms, and on how the reaction stereodynamics relates to the internal (quantum) states of reagents and products and their collision or recoil energy. The goals here are (i) to obtain the most complete understanding of the making and breaking of bonds in chemical reactions, and (ii) to find ways in which one can control them.

We are also interested in the quantum geometry and the quantum information of collision processes, whether reactive or not. This is a two-way avenue. On one hand, quantum geometry and information provide new perspectives and new insight into molecular collisions. On the other, molecular collisions have potential to work as excellent systems for the testing and practical application of the two theories.

Research groups and institutes

• Computational Chemistry and Chemical Physics