School of Natural and Environmental Sciences

Staff Profile

Dr Thomas Penfold

Lecturer in Computational and Theoretical Chemistry


Molecules and materials that absorb and/or emit light (therefore existing in electronically excited states) form a central part of our daily lives, such as display and lighting technologies. Indeed, lights at night are an effective measure of a countries economic development, while energy capture through the development of materials which absorb more sunlight is at the heart of attempts to reduce our reliance upon unsustainable fuel sources. 

A critical question that remains unanswered is: How do we most efficiently design and exploit the excited state properties of molecules and materials? My group develops and uses high-level theoretical techniques to understanding the evolving geometric and electronic structure in the course of non-equilibrium dynamics. By achieving a sophisticated understanding we hope to transform this into rational design of molecules and molecular properties on the atomic level. During this research a particular emphasis is placed upon dynamics occurring in electronically excited states. Wherever possible we try and combine our simulations with experiments, especially the new and exciting experiments made possible from the development of X-ray free-electron lasers.

More information about recent research in the group can be found at:
  1. Thermally Activated Delayed Fluorescence.
  2. Excited State Quantum Dynamics
  3. Time-resolved Spectroscopy

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I completed my PhD in 2010 at the University of Birmingham, supervised by Graham Worth. After this I spent three years at the École Polytechnique Fédérale de Lausanne (EPFL), Switzerland in the group of Majed Chergui and 2 years at the  Paul Scherrer Institute, Switzerland, working as a research scientist on the Swiss Free Electron Laser Project. I started the position of lecturer in theoretical chemistry at Newcastle in September 2015.


Research in the Penfold group focuses upon theoretical and computation studies of photoexcited dynamics over a wide variety of time and length scales. These are performed in order to achieve a sophisticated understanding of molecules and their excited state properties, of particular relevance to applications such as solar cells, photocatalysis and organic light emitting diodes.   

To achieve this, we employ and develop a variety of theoretical and computational approaches. We are especially interested in approaches to quantum dynamics, i.e. solving the time-dependent Schroedinger equation.

Where ever possible we also try to combine our simulations with experimental studies, such as ultrafast pump-probe spectroscopy. We are especially interested in simulations associated with new and exciting experiments made possible from the development of X-ray free electron lasers.

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Undergraduate Teaching

Postgraduate Teaching