The SBO4-DZ(d,p)-3G basis sets introduced in a previous paper have been modified to improve their performance in the calculation of the atomization energies of organic molecules (pure or substituted hydrocarbons). The first step was to explore the possibility of improving those basis sets by adding a second D shell. The scale factor for an additional “D-3G” shell was first studied by minimizing the

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is continuously evolving. Although several vaccines were approved, this pandemic is still a major threat to public life. Till date, no established therapies are available against SARS-CoV-2. Peptide inhibitors hold great promise for this viral pathogen due to their efficacy, safety, and specificity. In this study, seventeen antiviral peptides

We have implemented pseudospectral density-functional theory (DFT) with long-range corrected DFT functionals (PS-LRC) in quantum mechanics package Jaguar, and applied it in the calculations of geometry optimizations, dimmer interaction energies, polarizabilities and first-order hyperpolarizabilities, harmonic vibrational frequencies, S1 and T1 excitation energies, singlet-triplet gaps, charge transfer

The excitation energies, singlet-triplet energy gap and spin-orbit coupling constants for Zn-, GaCl-, Pd-, and Pt- tetrasulfonyl phthalocyanines complexes (ZnPc, GaClPc, PdPc, and PtPc) have been computed by using the density functional theory and employing the M06 exchange-correlation functional. Results show that these systems possess interesting photophysical properties, which make them possible

The diversity of ice polymorphs is of interest in condensed-matter physics, engineering, astronomy, and biosphere and climate studies. In particular, their triple points are critical to elucidate the formation of each phase and transitions among phases. However, an approach to distinguish their molecular structures is lacking. When precise molecular geometries are given, order parameters are often