The Newton-X platform for mixed quantum–classical dynamics

Mixed quantum–classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories wh...

doi.org

UCL – University College London

UCL is consistently ranked as one of the top ten universities in the world (QS World University Rankings 2010-2022) and is No.2 in the UK for research power (Research Excellence Framework 2021).

ucl.ac.uk

Developing Machine Learning Models for Excited States Properties in Molecular Organic Crystals

ucl-epsrc-dtp.github.io

Machine learning for nonadiabatic molecular dynamics: best practices and recent progress

Exploring molecular excited states holds immense significance across organic chemistry, chemical biology, and materials science. Understanding the photophysical properties of molecular chromophores is...

doi.org

Is MRSF-TDDFT Suitable for Cyclobutanone Dynamics? The Role of Higher Energy States in Surface Hopping Simulations

Modelling photochemical reactions remains a significant challenge due to the need for accurate descriptions of multiple excited states and their couplings with nuclear vibrations. Despite considerable...

chemrxiv.org

Describing excited states of covalently connected crystals with cluster and embedded cluster approaches: Challenges and solutions

Understanding excited-state processes is essential for designing new functional organic materials. Modelling excited states in organic crystals is challenging due to the need to balance localised and ...

go.shr.lc

Origins of crystallisation-induced dual emission of terephthalic and isophthalic acid crystals

Metal-free organic crystals with room-temperature phosphorescence (RTP) present an innovative alternative to conventional inorganic materials for optoelectronic applications and sensing. Recently, sub...

chemrxiv.org

CECAM - Quantum and Mixed Quantum Classical Dynamics in Photochemistry

shorturl.at

Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal - Nature Communications

Singlet fission enables high light-harvesting abilities in pentacene crystals. Here the authors use machine-learning photodynamics to show competing charge-transfer-mediated and coherent mechanisms dr...

nature.com

Optical Properties of Phenylthiolate-Capped CdS Nanoparticles

Using many-body perturbation theory, we study the optical properties of phenylthiolate-capped cadmium sulfide nanoparticles to understand the origin of the experimentally observed blue shift in those properties with decreasing particle size. We show that the absorption spectra predicted by many-body perturbation theory agree well with the experimentally measured spectra. The results of our calculations demonstrate that all low-energy excited states correspond to a mixture of two fundamental types of excitations: intraligand and ligand-to-metal charge-transfer excitations. We find that for each excited state, the intraligand excitation contribution is dominant and that bright excited states, corresponding to the clear peaks in the absorption spectra, have a larger ligand-to-metal charge-transfer contribution. There are no low-energy bulk-like excitons, excited states for which both the hole and the excited electron components are predominantly delocalized over the inorganic core of the particles. Phenylthiolate-capped cadmium sulfide nanoparticles appear not to behave like the textbook cartoon picture of quantum dots. We speculate that the observed blue shift is the result of a combination of a Stark-like shift of the intraligand contribution, modulated by a change in the charge of the inorganic core and the confinement of the excited electron component of the ligand-to-metal charge-transfer contribution.

pubs.acs.org

A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London on FindAPhD.com

PhD Project - A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London, listed on FindAPhD.com

findaphd.com