In this research at the first complexes were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Formazan dyes have become important reactive dyes for cotton. Formazan ...

over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. plants represent a main source of natural antioxidants that might serveas leads for the development of novel drugs. malva sylvestris l. known to have various medicinalproperties since several decade ago, were evaluated for their antioxidant compounds ,most of thesebi...

Past molecular dynamics studies of boron-nitride nanotubes have used van der Waals parameters from generic force fields, combined with various values for the partial charges on the boron and nitrogen atoms. This paper explores the validity of these parameters by first using quantum chemical packages CPMD and Gaussian to compute partial charges for isolated and periodic boron nitride nanotubes, ...

Past molecular dynamics (MD) studies of boron nitride nanotubes (BNNTs) have used van der Waals parameters from generic force fields, combined with various values for the partial charges on the boron and nitrogen atoms. This study explores the validity of these parameters by first using quantum chemical packages Car-Parrinello molecular dynamics (CPMD) and Gaussian to compute partial charges fo...

The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ1, and χ2 potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angle terms of the OPLS-AA force field were fit to these surfaces, utilizing a Boltzmann-weighted error function and system...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...

Tripeptide Tyr-Aaa-Gly (1a, 2b) is methionine-enkephalin analogues [Aaa = (R,S)-(1adamantyl)glycine]. The unique structure of adamantane is reflected in its highly unusual physical and chemical properties, which can have many applications including drug design and drug delivery. In this research, Quantum-mechanical calculations were performed at the HF/6-31G, HF/6-31G*, B3LYP/6-31G, B3LYP/6-31+...

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...