Rational design of photoactive molecules using "black box" quantum dynamics simulations
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
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Organisations
Publications
Green J
(2022)
Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine-Cytosine in Chloroform
in Chemistry - A European Journal
Gómez S
(2021)
Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra.
in Molecules (Basel, Switzerland)
Lehr A
(2020)
The role of vibronic coupling in the electronic spectroscopy of maleimide: a multi-mode and multi-state quantum dynamics study
in Physical Chemistry Chemical Physics
| Description | We have mapped out, for the first time, the key excited-states of maleimide, an important molecule used in imaging. This work has been used to guide the focus of the project looking at how substituents can control the photo-response of this class of molecules. We have since been investigating how substituents play a role in tuning the colour of light emitted, and also why the light changes when the molecules are solid rather than in solution. The need to include the environment (solid or solvent) in the study of the electronic excited-states has lead to a collaboration with groups in Pisa and Naples funded by the Royal Society. |
| Exploitation Route | Developing chromophores that have better photo-emission properties (emission wavelength and intensity) would be beneficial for imaging. Our work is leading towards new ideas to guide the development of suitable molecules. |
| Sectors | Other |
| Title | Micro-solvated DMABN: excited state quantum dynamics |
| Description | Static data: -optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents-rasscf electronic wavefunctions for the (12,11) and (6,5) active spacesDynamical data:-ML-MCTDH inputs for LVC models-DD-vMCG inputs, templates and frequency files |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | First simulation of quantum dynamics including a solvent in our group. Example inputs and results that will form a template for future studies. |
| URL | https://rdr.ucl.ac.uk/articles/dataset/Micro-solvated_DMABN_excited_state_quantum_dynamics/17069681/... |
| Title | Micro-solvated DMABN: excited state quantum dynamics |
| Description | Static data: -optimised geometries at DFT, TDDFT and MP2 levels of theory for DMABN in different solvents-rasscf electronic wavefunctions for the (12,11) and (6,5) active spacesDynamical data:-ML-MCTDH inputs for LVC models-DD-vMCG inputs, templates and frequency files |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | First simulation of quantum dynamics including a solvent in our group. Example inputs and results that will form a template for future studies. |
| URL | https://rdr.ucl.ac.uk/articles/dataset/Micro-solvated_DMABN_excited_state_quantum_dynamics/17069681 |