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 …
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 …
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells
The competence of organic solar cells (OSCs) could be enhanced by improving the light
absorption capabilities as well as the open-circuit voltage (V oc) of utilized molecules. To …
absorption capabilities as well as the open-circuit voltage (V oc) of utilized molecules. To …
Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications
In the quest of enhanced power conversion efficiency (PCE) and device performance of
small molecule based organic solar cells, four new acceptor-donor-acceptor (ADA) type …
small molecule based organic solar cells, four new acceptor-donor-acceptor (ADA) type …
NEXMD software package for nonadiabatic excited state molecular dynamics simulations
We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on …
Minimizing the energy loss and improving the open circuit voltage of organic solar cells is
still a primary concern for scientists working in this field. With the aim to enhance the …
still a primary concern for scientists working in this field. With the aim to enhance the …
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
Simple protocol for capturing both linear-response and state-specific effects in excited-state calculations with continuum solvation models
CA Guido, A Chrayteh, G Scalmani… - Journal of Chemical …, 2021 - ACS Publications
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 …
Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications
Central core modification is convenient strategy to adjust the optoelectronic properties that
allows significant utilization of small fullerene free donor materials in photovoltaic …
allows significant utilization of small fullerene free donor materials in photovoltaic …
Electronic excitations in solution: the interplay between state specific approaches and a time-dependent density functional theory description
We critically analyze the performances of continuum solvation models when coupled to time-
dependent density functional theory (TD-DFT) to predict solvent effects on both absorption …
dependent density functional theory (TD-DFT) to predict solvent effects on both absorption …