A Joined-up Approach for New Molecular Simulation Technologies To Harness Ultrafast Photochemistry
Lead Research Organisation:
Heriot-Watt University
Department Name: Sch of Engineering and Physical Science
Abstract
Light triggers many important chemical reactions. These include photosynthesis, which converts sunlight to chemical energy and powers most life on earth, human vision, where light is detected using the light-induced isomerisation of a molecule in our retinas, and new technologies such as photodynamic therapies for cancer, photocatalysis, molecular photonics, photovoltaics, and organic light-emitting diodes in displays. Ultrafast imaging experiments that study these types of processes rely on computational modelling to interpret and analyse data and extract chemical and physical insight from the observations. Yet, the computational modelling remains very challenging, in essence because the photon ('light-particle') absorbed by a molecule in a photochemical process carries a large amount of energy, which forces the electrons and nuclei into complex coupled motion described by quantum mechanics, making computations exponentially more difficult than the corresponding system described by classical mechanics. The necessary calculations are composed of two different types of computations, which both require great technical expertise: electronic structure calculations and quantum dynamics.
We will combine our expertise in electronic structure calculations and quantum dynamics, to create powerful new simulation methods. The team includes two world-leading experimentalists who are each expert in a complementary ultrafast imaging technique. As a team, we will push experiments and theory to achieve greater insight into complex light-activated dynamics in molecules. The project will provide a framework for interpreting multiple complementary state-of-the-art experiments. The long-term goal is to achieve simulations that are sufficiently powerful that we can use computers to design new photoactive molecules for new light-driven technologies. In the later stages of the project, we will tackle complex molecular systems well beyond the current cutting-edge of simulations, which will include exciting applications such as photosensitizers, photostabilizers, photoactive pro-drugs, photovoltaics, photocatalysts, and light-emitting diodes.
We will combine our expertise in electronic structure calculations and quantum dynamics, to create powerful new simulation methods. The team includes two world-leading experimentalists who are each expert in a complementary ultrafast imaging technique. As a team, we will push experiments and theory to achieve greater insight into complex light-activated dynamics in molecules. The project will provide a framework for interpreting multiple complementary state-of-the-art experiments. The long-term goal is to achieve simulations that are sufficiently powerful that we can use computers to design new photoactive molecules for new light-driven technologies. In the later stages of the project, we will tackle complex molecular systems well beyond the current cutting-edge of simulations, which will include exciting applications such as photosensitizers, photostabilizers, photoactive pro-drugs, photovoltaics, photocatalysts, and light-emitting diodes.
Publications

Broumidis E
(2023)
The Photochemical Mediated Ring Contraction of 4 H -1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazol-3(2 H )-one 1-Oxides
in Organic Letters

Coe JP
(2022)
Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction.
in Journal of chemical theory and computation

Craciunescu L
(2025)
Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study.
in The Journal of chemical physics

Craciunescu L
(2023)
Excited-state van der Waals potential energy surfaces for the NO A2S+ + CO2X1Sg+ collision complex
in The Journal of Chemical Physics

Crane SW
(2023)
The Value of Different Experimental Observables: A Transient Absorption Study of the Ultraviolet Excitation Dynamics Operating in Nitrobenzene.
in The journal of physical chemistry. A

Gaensicke V
(2025)
New insights into bioactive Ga( iii ) hydroxyquinolinate complexes from UV-vis, fluorescence and multinuclear high-field NMR studies
in Dalton Transactions

Garrow M
(2025)
Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules
in Communications Chemistry

He H
(2024)
Ultra-fast laser pulses as a probe of electron dynamics: A next generation QTAIM perspective
in Chemical Physics Letters

Hutton L
(2024)
Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone.
in The Journal of chemical physics

Kotsina N
(2022)
Photochemical carbon-sulfur bond cleavage in thioethers mediated via excited state Rydberg-to-valence evolution.
in Physical chemistry chemical physics : PCCP
Description | James-Watt Studentship |
Amount | £75,000 (GBP) |
Organisation | Heriot-Watt University |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2022 |
End | 03/2026 |
Title | GeneralSCI |
Description | A general selected configuration interaction (GeneralSCI 1.0) program which can construct variational wavefunctions based on various selection protocols. Please note that this is a development version. |
Type Of Technology | Software |
Year Produced | 2023 |
Impact | Too early to identify impacts. |
URL | https://zenodo.org/doi/10.5281/zenodo.10203394 |