Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Anthraquinone-based intramolecular charge-transfer compounds: computational molecular design, thermally activated delayed fluorescence, and highly efficient red …
Q Zhang, H Kuwabara, WJ Potscavage Jr… - Journal of the …, 2014 - ACS Publications
Red fluorescent molecules suffer from large, non-radiative internal conversion rates (k IC)
governed by the energy gap law. To design efficient red thermally activated delayed …
governed by the energy gap law. To design efficient red thermally activated delayed …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Highly efficient organic light-emitting diodes from delayed fluorescence
The inherent flexibility afforded by molecular design has accelerated the development of a
wide variety of organic semiconductors over the past two decades. In particular, great …
wide variety of organic semiconductors over the past two decades. In particular, great …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Dual intramolecular charge-transfer fluorescence derived from a phenothiazine-triphenyltriazine derivative
H Tanaka, K Shizu, H Nakanotani… - The Journal of Physical …, 2014 - ACS Publications
A material containing a phenothiazine (PTZ) electron donor unit and 2, 4, 6-triphenyl-1, 3, 5-
triazine (TRZ) electron acceptor unit, PTZ-TRZ, which exhibits thermally activated delayed …
triazine (TRZ) electron acceptor unit, PTZ-TRZ, which exhibits thermally activated delayed …
Dye chemistry with time-dependent density functional theory
AD Laurent, C Adamo, D Jacquemin - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of …
The authors extend their recent method for the computation of vibrationally resolved optical
spectra of large molecules, including both the Duschinsky rotation and the effect of finite …
spectra of large molecules, including both the Duschinsky rotation and the effect of finite …