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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Publications

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Green JA (2022) Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine-Cytosine in Chloroform. in Chemistry (Weinheim an der Bergstrasse, Germany)

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Green JA (2022) Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine-Cytosine in Chloroform. in Chemistry (Weinheim an der Bergstrasse, Germany)

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Gómez S (2021) Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra. in Molecules (Basel, Switzerland)

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Gómez S (2023) Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene? in Canadian Journal of Chemistry

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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 : PCCP

 
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. During the course of the project, excited-state lifetimes have been obtained for various substituted maleimides, and future work will try and understand the data.
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 Quantics input files for 1,1-difluoroethylene 
Description Input and operator files to calculate state populations and spectra of photo-excited 1,1-difluoroethylene using the Quantics program. Theses files can be used together with Quantics to generate the data in the paper Gomez et al (Can. J. Chem., 101:745-757, 2023). The files are standard ascii files, grouped into directories for the different systems studied. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040-15, 2020. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Downloaded 16 times to date (6/3/24) 
URL https://rdr.ucl.ac.uk/articles/dataset/Quantics_input_files_for_1_1-difluoroethylene/21318339