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 …
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 …
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
Exploring excitation energy transfer (EET) in light-harvesting complexes (LHCs) is essential
for understanding the natural processes and design of highly-efficient photovoltaic devices …
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
Marcus theory has been successfully applied to molecular design for organic
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …
Programmed coherent coupling in a synthetic DNA-based excitonic circuit
Natural light-harvesting systems spatially organize densely packed chromophore
aggregates using rigid protein scaffolds to achieve highly efficient, directed energy transfer …
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 …
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 …
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 …
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
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 …
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 …
in contact with a dissipative medium is rewritten in terms of the number of blips, ie …