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 …
Solid-state emitters presenting a modular excited-state proton transfer (ESIPT) process: recent advances in dual-state emission and lasing applications
M Durko-Maciag, G Ulrich, D Jacquemin… - Physical Chemistry …, 2023 - pubs.rsc.org
This review aims at providing a broad readership of material and physical chemists, as well
as those interested in ab initio calculations, about recent advances in the fields of dual …
as those interested in ab initio calculations, about recent advances in the fields of dual …
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 …
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …
panel of theoretical formalisms. We have used an approach computationally tractable for …
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
The e T program is an open source electronic structure package with emphasis on coupled
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …
cluster and multilevel methods. It includes efficient spin adapted implementations of ground …
Simple protocol for capturing both linear-response and state-specific effects in excited-state calculations with continuum solvation models
We present an effective computational protocol (cLR2) to describe both solvatochromism
and fluorosolvatochromism. This protocol, which couples the polarizable continuum model …
and fluorosolvatochromism. This protocol, which couples the polarizable continuum model …
A synthetic cycle for heteroarene synthesis by nitride insertion
Recent interest in skeletal editing necessitates the continued development of reagent
classes with the ability to transfer single atoms. Terminal transition metal nitrides hold …
classes with the ability to transfer single atoms. Terminal transition metal nitrides hold …
High-spin state of a ferrocene electron donor revealed by optical and X-ray transient absorption spectroscopy
Ferrocene is one of the most common electron donors, and map** its ligand-field excited
states is critical to designing donor–acceptor (D–A) molecules with long-lived charge …
states is critical to designing donor–acceptor (D–A) molecules with long-lived charge …
Photocatalytic degradation of imidacloprid in the flat-plate photoreactor under UVA and simulated solar irradiance conditions—The influence of operating conditions …
This work reports the effectiveness of TiO 2 photocatalysts modified by defect engineering
methods. The prepared photocatalysts were characterized by X-ray diffraction (XRD), UV …
methods. The prepared photocatalysts were characterized by X-ray diffraction (XRD), UV …
Absolutely localized projection-based embedding for excited states
We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …