The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

Leucine enkephalin (LeuEnk), a biologically active endogenous opioid pentapeptide, has
been under intense investigation because it is small enough to allow efficient use of …

The goal of this paper was determining the physical and chemical properties of some
medicinal plants which are used against the Covid19 symptoms. In this work, seven …

The aim of this work was identifying the physico-chemical properties of some medicinal
plants which are applied in front of the Omicron Variant (Covid-19 variant B. 1.1. 529) …

In this work, the accuracy and convergence of different electronic basis set families for the
computation of anharmonic molecular vibrational spectroscopic calculations are …

Empirical scaling of calculated vibrational harmonic frequencies is a popular approach used
in the field of molecular sciences. A nonempirical scheme that aims at reducing their basis …

Two efficient methods, the Eckart frame algorithm and the multiorder derivative algorithm, for
vibrational frequency calculation directly based on the raw data of atomic trajectory from the …

The performance of vibrational structure calculations beyond harmonic approximation in the
framework of the vibrational self-consistent field method with second-order perturbation …

Tyrosine (Tyr) is involved in the synthesis of neurotransmitters, catecholamines, thyroid
hormones, etc. Multiple pathologies are associated with impaired Tyr metabolism. Silver …

Metal nanoclusters (NCs) are widely present today in biosensing, bioimaging, and
diagnostics due to their small size, great biocompatibility, and sensitivity to the biomolecular …