School of Chemistry

Marcelo Miranda

Lecturer
Research section: Physical Chemistry

Contact details

Keywords

Reaction dynamics
Molecular collisions
Stereodynamics
Quantum information theory

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.

Marcelo is a member of CCP6, the Collaborative Computational Project on Heavy Particle Dynamics

Useful links

CCP6   
Group pages   
   

Selected publications

Marcelo P. de Miranda and F. J. Aoiz. "Stereodynamics: Orientation and Alignment in Chemistry". In "Tutorials in Molecular Reaction Dynamics", edited by M. Brouard and C. Vallance (RSC Publishing, Cambridge, 2010)

Marcelo P. de Miranda and Brian K. Kendrick. "Single-Parameter Quantification of the Sensitivity of a Molecular Collision to Molecular Polarization". J. Phys. Chem. A 113, 14943 (2009).

J. Aldegunde, F. J. Aoiz, V. Saez-Rabanos, B. K. Kendrick and Marcelo P. de Miranda. The canonical and other mechanisms of elementary chemical reactions. Phys. Chem. Chem. Phys. 9, 5794 (2007)

M. P. de Miranda and F. J. Aoiz. Interpretation of quantum and classical angular momentum polarization moments. Phys. Rev. Lett. 93, 083201 (2004)