[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
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 …
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 …
The calculations of excited-state properties with Time-Dependent Density Functional Theory
In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …
has become a popular tool for computing the signatures of electronically excited states, and …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Quantitative design of bright fluorophores and AIEgens by the accurate prediction of twisted intramolecular charge transfer (TICT)
Inhibition of TICT can significantly increase the brightness of fluorescent materials. Accurate
prediction of TICT is thus critical for the quantitative design of high‐performance …
prediction of TICT is thus critical for the quantitative design of high‐performance …
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 …
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies …
We introduce a hybrid density functional that asymptotically incorporates full Hartree–Fock
exchange, based on the long-range-corrected exchange-hole model of Henderson et al.[J …
exchange, based on the long-range-corrected exchange-hole model of Henderson et al.[J …
Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against …
Zinc chloride mediated synthesis, density functional theory (DFT) studies and molecular
docking of new carboxamide derivatives containing sulphonamide functionality is reported …
docking of new carboxamide derivatives containing sulphonamide functionality is reported …