Project Contacts

For further information about this project, please contact:

• Dr Julien Eng (julien.eng@newcastle.ac.uk)
• Professor Thomas Penfold (tom.penfold@newcastle.ac.uk)

Project Description

This project employs state-of-the-art quantum chemistry, non-adiabatic dynamics, and machine learning techniques to investigate the photoexcited dynamics of complex molecular systems. By combining accurate electronic structure methods with advanced dynamical simulations and data-driven models, the work aims to capture the fundamental processes governing light-induced phenomena. The simulations are designed to reproduce experimentally measurable observables, enabling direct and quantitative comparison with spectroscopic experiments. This integrated approach facilitates detailed interpretation of experimental data, provides mechanistic insight into ultrafast excited-state processes, and supports the predictive modelling of photoactive systems.

Software or Compute Methods

High memory and highly parallel codes for quantum chemistry:

1. Electronic structure:

-ORCA

-QChem

-OpenMolCAS

2. Excited states quantum dynamics

-Quantics

-NewtonX

3. X-Ray absorption/emission

-FDMNES

-XANESNET (GPU support)