The recent popularity of density-functional theory (DFT) for molecular applications attests to
the success of the classic Hohenberg–Kohn [1], Kohn–Sham [2] formalism when combined …

For many years, wavefunction functional theory (Schrodinger theory) has been the method
of choice when performing electronic structure calculations on chemical systems. However …

We propose a new long-range correction scheme that combines generalized-gradient-
approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab …

Time-dependent density-functional response theory (TD-DFRT) is presented from the point
of view of quantum chemistry. The extension of density-functional theory (DFT) into the time …

The structures and electronic properties of diverse transition metal (TM= Fe, Co, Ni, Cu, Ag,
Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS 2 in the S-vacancy and the adsorption of …

First-principles calculations within density functional theory have been carried out to
investigate the adsorption of various gas molecules including CO, CO 2, NH 3, NO, NO 2 …

We report the implementation of time‐dependent density‐functional response theory (TD‐
DFRT) for molecules using the time‐dependent local density approximation (TDLDA). This …

Sensitivity of pristine graphene (PG) and Pd-doped graphene (Pd-G) toward a series of
small gas molecules (CO, NH 3, O 2 and NO 2) has been investigated by first-principles …

Much of the impetus for the study of the nonlinear optical properties of molecules comes
from the search for materials with nonlinear properties suitable for the construction of …

The calculation of molecular electric moments, polarizabilities, and electrostatic potentials is
a widespread application of quantum chemistry. Although a range of wave function and …