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 …
Light-driven and phonon-assisted dynamics in organic and semiconductor nanostructures
Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …
manufacturing and design of novel nanostructured materials that exhibit unique and often …
Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials
M Hagai, N Inai, T Yasuda, KJ Fujimoto, T Yanai - Science Advances, 2024 - science.org
Thermally activated delayed fluorescence (TADF) materials and multi-resonant (MR)
variants are promising organic emitters that can achieve an internal electroluminescence …
variants are promising organic emitters that can achieve an internal electroluminescence …
Making triplets from photo-generated charges: observations, mechanisms and theory
DJ Gibbons, A Farawar, P Mazzella… - Photochemical & …, 2020 - Springer
Triplet formation by charge recombination is a phenomenon that is encountered in many
fields of the photo-sciences and can be a detrimental unwanted side effect, but can also be …
fields of the photo-sciences and can be a detrimental unwanted side effect, but can also be …
Simulating open quantum system dynamics on NISQ computers with generalized quantum master equations
We present a quantum algorithm based on the generalized quantum master equation
(GQME) approach to simulate open quantum system dynamics on noisy intermediate-scale …
(GQME) approach to simulate open quantum system dynamics on noisy intermediate-scale …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy and ab initio calculations
Y Song, A Schubert, E Maret, RK Burdick… - Chemical …, 2019 - pubs.rsc.org
Bacteriochlorophyll a (Bchl a) and chlorophyll a (Chl a) play important roles as light
absorbers in photosynthetic antennae and participate in the initial charge-separation steps …
absorbers in photosynthetic antennae and participate in the initial charge-separation steps …
Benchmarking quasiclassical mapping Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics
Quasi-classical mapping Hamiltonian methods have recently emerged as a promising
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …
Charge generation in organic photovoltaics: a review of theory and computation
KM Pelzer, SB Darling - Molecular Systems Design & Engineering, 2016 - pubs.rsc.org
Due to their amenability to highly scalable fabrication and steadily improving efficiencies,
organic photovoltaics (OPVs) offer great potential as an alternative to carbon-based fuel …
organic photovoltaics (OPVs) offer great potential as an alternative to carbon-based fuel …
Tensor-train thermo-field memory kernels for generalized quantum master equations
The generalized quantum master equation (GQME) approach provides a rigorous
framework for deriving the exact equation of motion for any subset of electronic reduced …
framework for deriving the exact equation of motion for any subset of electronic reduced …