TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …

Borophene is a promising two dimensional (2D) functional material due to the high surface
area and good catalytic properties. However, the instability of borophene limits the large …

Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …

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 …

This article outlines theory and practice of the comparison of calculated and experimental
electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral …

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 …