Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective
M Turelli, I Ciofini, Q Wang, A Ottochian… - Physical Chemistry …, 2023 - pubs.rsc.org
Organic luminophores displaying one or more forms of luminescence enhancement in solid
state are extremely promising for the development and performance optimization of …
state are extremely promising for the development and performance optimization of …
Exact Non-Markovian Quantum Dynamics on the NISQ Device Using Kraus Operators
The theory of open quantum systems has many applications ranging from simulating
quantum dynamics in condensed phases to better understanding quantum-enabled …
quantum dynamics in condensed phases to better understanding quantum-enabled …
Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model
We report the formulation and implementation of an extended Frenkel exciton model (EFEM)
designed for simulating the dynamics of multichromophoric systems, taking into account the …
designed for simulating the dynamics of multichromophoric systems, taking into account the …
Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and …
Y Xu, Y Zhao, WZ Liang - The Journal of Physical Chemistry C, 2024 - ACS Publications
Electronic circular dichroism (ECD) spectroscopy is the preferred tool for studying organic
chiral supramolecules. However, it is a great challenge to experimentally clarify the …
chiral supramolecules. However, it is a great challenge to experimentally clarify the …
From Molecule to Aggregate: Understanding AIE through Multiscale Experimental and Computational Techniques
Aggregation-induced emission (AIE) phenomena have garnered significant attention due to
their applications in various fields, ranging from materials science to biomedicine. Despite …
their applications in various fields, ranging from materials science to biomedicine. Despite …
Ground-State Orbital Analysis Predicts S1 Charge Transfer in Donor–Acceptor Materials
Donor–acceptor (D–A) materials can exhibit a wide range of unique photophysical
properties with applications in next-generation optoelectronics. Electronic structure …
properties with applications in next-generation optoelectronics. Electronic structure …
Indolocarbazole as a Platform for Concatenated Crystalline Rotors
Herein, we describe a series of molecular rotors formed by cocrystallizing three indolo [3, 2-
b] carbazole (ICZ) derivatives with butyl and cyclohexyl substituents, along with 1, 4-diaza …
b] carbazole (ICZ) derivatives with butyl and cyclohexyl substituents, along with 1, 4-diaza …
Identification of the interchromophore interaction in the electronic absorption and circular dichroism spectra of bis-phenanthrenes
Y Xu, X Huang, YC Wang, Y Zhao… - Physical Chemistry …, 2024 - pubs.rsc.org
We characterize the low-lying excited electronic states of a series of bis-phenanthrenes
using our newly developed diabatic scheme called the fragment particle–hole density …
using our newly developed diabatic scheme called the fragment particle–hole density …
Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO 2 reduction
Metal–organic frameworks (MOFs) have a wide range of optoelectronic and photochemical
applications, many of which are directly dependent on their excited states. Computational …
applications, many of which are directly dependent on their excited states. Computational …
Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we
employ several modes of singly excited configuration interaction (CIS) to model molecular …
employ several modes of singly excited configuration interaction (CIS) to model molecular …