Molecular mechanism of aggregation‐induced emission

Q Peng, Z Shuai - Aggregate, 2021 - Wiley Online Library
Deep understanding of the inherent luminescence mechanism is essential for the
development of aggregation‐induced emission (AIE) materials and applications. We first …

Spin–orbit coupling and intersystem crossing in molecules

CM Marian - Wiley Interdisciplinary Reviews: Computational …, 2012 - Wiley Online Library
Many light‐induced molecular processes involve a change in spin state and are formally
forbidden in non‐relativistic quantum theory. To make them happen, spin–orbit coupling …

High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle

H Guo, Q Peng, XK Chen, Q Gu, S Dong, EW Evans… - Nature materials, 2019 - nature.com
With their unusual electronic structures, organic radical molecules display luminescence
properties potentially relevant to lighting applications; yet, their luminescence quantum yield …

[BOOK][B] Quantum control of molecular processes

M Shapiro, P Brumer - 2012 - books.google.com
Written by two of the world's leading researchers in the field, this is a systematic introduction
to the fundamental principles of coherent control, and to the underlying physics and …

Theory of excited state decays and optical spectra: application to polyatomic molecules

Y Niu, Q Peng, C Deng, X Gao… - The Journal of Physical …, 2010 - ACS Publications
General formalism of absorption and emission spectra, and of radiative and nonradiative
decay rates are derived using a thermal vibration correlation function formalism for the …

Toward quantitative prediction of molecular fluorescence quantum efficiency: Role of Duschinsky rotation

Q Peng, Y Yi, Z Shuai, J Shao - Journal of the American Chemical …, 2007 - ACS Publications
It is a highly desirable but difficult task to predict the molecular fluorescence quantum
efficiency from first principles. The molecule in the excited state can undergo spontaneous …

Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation

Q Peng, Y Yi, Z Shuai, J Shao - The Journal of chemical physics, 2007 - pubs.aip.org
Duschinsky rotation effect is a simple and effective way to characterize the difference
between the ground state and excited state potential energy surfaces. For complex …

[PDF][PDF] Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge-Transfer States in Organic Solar Cells.

XK Chen, MK Ravva, H Li, SM Ryno… - Advanced Energy …, 2016 - researchgate.net
DOI: 10.1002/aenm. 201601325 nonradiative energy loss mechanisms is highly desirable.
We note that nonradiative recombination processes can also occur, for instance, because of …

Time-dependent approaches for the calculation of intersystem crossing rates

M Etinski, J Tatchen, CM Marian - The Journal of chemical physics, 2011 - pubs.aip.org
We present three formulas for calculating intersystem crossing rates in the Condon
approximation to the golden rule by means of a time-dependent approach: an expression …

Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect

YL Niu, Q Peng, ZG Shuai - Science in China Series B: Chemistry, 2008 - Springer
In the present work, through the path integral of Gaussian type correlation function, a new
formalism based on Fermi-Golden Rule for calculating the rate constant of nonradiative …