Theoretical modeling of singlet fission

D Casanova - Chemical reviews, 2018 - ACS Publications
Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis

WZ Liang, J Huang, J Sun, P Zhang… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Plasmonic metal nanoparticles (PMNPs) are capable of localized surface plasmon
resonance (LSPR) and have become an important component in many experimental …

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

A Ullah, PO Dral - Nature communications, 2022 - nature.com
Exploring excitation energy transfer (EET) in light-harvesting complexes (LHCs) is essential
for understanding the natural processes and design of highly-efficient photovoltaic devices …

[HTML][HTML] Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond

Z Shuai, W Li, J Ren, Y Jiang, H Geng - The Journal of Chemical …, 2020 - pubs.aip.org
Marcus theory has been successfully applied to molecular design for organic
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …

Programmed coherent coupling in a synthetic DNA-based excitonic circuit

É Boulais, NPD Sawaya, R Veneziano, A Andreoni… - Nature materials, 2018 - nature.com
Natural light-harvesting systems spatially organize densely packed chromophore
aggregates using rigid protein scaffolds to achieve highly efficient, directed energy transfer …

H-type-like aggregation-accelerated singlet fission process in Dipyrrolonaphthyridinedione thin film: The role of charge transfer/excimer mixed intermediate state

L Wang, W Cai, J Sun, Y Wu, B Zhang… - The Journal of …, 2021 - ACS Publications
Through the combination of transient spectroscopy and theoretical simulations, an
accelerated singlet fission (SF) process was evidently observed in the strongly coupled H …

[HTML][HTML] Charge transport in organic semiconductors from the map** approach to surface hop**

JE Runeson, TJG Drayton… - The Journal of Chemical …, 2024 - pubs.aip.org
We describe how to simulate charge diffusion in organic semiconductors using a recently
introduced mixed quantum–classical method, the map** approach to surface hop**. In …

A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems

JM Moix, J Cao - The Journal of chemical physics, 2013 - pubs.aip.org
The hierarchical equations of motion technique has found widespread success as a tool to
generate the numerically exact dynamics of non-Markovian open quantum systems …

Understanding carrier transport in organic semiconductors: computation of charge mobility considering quantum nuclear tunneling and delocalization effects

Y Jiang, H Geng, W Li, Z Shuai - Journal of chemical theory and …, 2019 - ACS Publications
Despite great attention to the charge transport in organic semiconductors (OSC) over the last
decades, the underlying mechanism is still controversial. After our theoretical position in …

[HTML][HTML] Blip decomposition of the path integral: Exponential acceleration of real-time calculations on quantum dissipative systems

N Makri - The Journal of chemical physics, 2014 - pubs.aip.org
The real-time path integral representation of the reduced density matrix for a discrete system
in contact with a dissipative medium is rewritten in terms of the number of blips, ie …