The use of electron density-based molecular descriptors in drug research, particularly in
quantitative structure–activity relationships/quantitative structure–property relationships …

We explore the simplification of widely used meta-generalized-gradient approximation
(mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of …

In this work, the temperature effects on the primary state of cascade damage processes were
investigated using molecular dynamics simulation method for gold. For this purpose, the …

In Paper I [H. Francisco, AC Cancio, and SB Trickey, J. Chem. Phys. 159, 214102 (2023)],
we gave a regularization of the Tao–Mo exchange functional that removes the order-of-limits …

The solution of the first principle equations of quantum mechanics provides an increasingly
accurate and predictive approach for solving problems involving atoms and small …

The synthesis, characterization, and carrier generation mechanism of self-doping in a
tetrathiafulvalene (TTF) conductor, ammonium tetrathiafulvalene-2-carboxylate (TTFCOO …

Eleven density functionals, including some of the most widely used ones, are tested on their
ability to predict nonrelativistic, electron correlation energies for the 17 atoms from He to Ar …

M@ Au12 cage molecules (M= transition element from group 6) are interesting clusters with
high-symmetric structure and significant stability. As the heavier homologue of W is 106Sg, it …

The source function (SF) decomposes the electron density at any point into contributions
from all other points in the molecule, complex, or crystal. The SF “illuminates” those regions …

The rotational spectra for six isotopologues of the complex formed between formamide and
formic acid have been measured using a pulsed-beam Fourier transform microwave …