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 …

This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …

The question of whether a solid–liquid phase transition occurs in small clusters poses a
fundamental challenge. In this study, we attempt to elucidate this phenomenon through a …

Gold Nanoparticles (GNPs), owing to their unique properties and versatile preparation
strategy, have been demonstrated to exhibit promising applications in diverse fields, which …

VV10 is a powerful nonlocal density functional for long-range correlation that is used to
include dispersion effects in many modern density functionals, such as the meta-generalized …

A first-principle study of (Pt 3 Cu) nn= 10–11 nanoclusters was performed using the linear
combination of Gaussian-type orbitals within the auxiliary density functional theory (ADFT) …

Analytical calculation of alchemical derivatives based on auxiliary density perturbation
theory is described, coded, and validated. For the case where the nucleus is a hydrogen …

Sažetak In the last few years, glycine (GL) showed good experimental evidence as an
electron transfer (ET) mediator at the carbon (in particular graphene (GR)) interface …

In this study, we focus on the theoretical calculation of global and local chemical reactivity
descriptors for chiral carbon dots derived from pyrene and amino acids through ADPT …

In this work, a first-principles systematic study of (Pt 3 Cu) n, n= 1–9, clusters was performed
employing the linear combination of Gaussian-type orbital auxiliary density functional theory …