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 …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

Multicolor carbon dots (CDs) have been developed recently and demonstrate great potential
in bio-imaging, sensing, and LEDs. However, the fluorescence mechanism of their tunable …

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …