Giant dipole resonance parameters optimization and photo-neutron cross-section calculations of several spherical and deformed nuclei.

Understanding the interaction between photons and matter is crucial for exploring essential questions in nuclear physics. The Giant Dipole Resonance (GDR) is the prevailing mechanism in photo-absorption cross-sections up to 30 MeV. Depending on whether the nucleus is spherical or deformed, the curve of the photo-absorption cross-section versus photon energy is characterized by one or several Lorentzian peaks.

Neural network predictions of (α,n) reaction cross sections at 18.5±3 MeV using the Levenberg-Marquardt algorithm.

In recent developments, artificial neural networks (ANNs) have demonstrated their capability to predict reaction cross-sections based on experimental data. Specifically, for predicting (α,n) reaction cross-sections, we meticulously fine-tuned the neural network's performance by optimizing its parameters through the Levenberg-Marquardt algorithm. The effectiveness of this approach is corroborated by notable correlation coefficients; an R-value of 0.

Calculation of double differential neutron cross-sections of Fe and Zr isotopes.

This study is concerned with the calculations of double differential neutron cross-sections of the structural fusion materials of Fe and Zr isotopes that are bombarded with protons. Calculations were performed using the level density models of the TALYS 1.95 code and PHITS 3.

A study on the cross-section data of Sc isotopes via (d,x) reactions on natural abundance targets under the effects of deuteron optical models.

Many studies have investigated the influence of theoretical models and factors involved in the acquisition of cross-section data of a nuclear reaction. The implications of different models of various variables such as level density, gamma strength function, and optical potentials on cross-section calculations whether used solo or jointly are investigated in a significant portion of the works conducted in this perspective. The aim of this particular study is to investigate the influence of different optical models on the cross-section calculations in production of several scandium isotopes, known for various medical uses, from several targets with natural abundances by (d,x) reactions.

Estimations for (n,α) reaction cross sections at around 14.5MeV using Levenberg-Marquardt algorithm-based artificial neural network.

Prediction of neutron-induced reaction cross-sections at around the 14.5 MeV neutron energy is crucial to calculate nuclear transmutation rates, nuclear heating, and radiation damage from gas formation in fusion reactor technology In this research, the new approach of (n,α) reaction cross-section is presented. It has been assessed by utilizing the artificial neural network (ANN) when compared to more advanced algorithms, the Levenberg-Marquardt algorithm-based ANN can be exceedingly fast.

Effects of combining some theoretical models in the cross-section calculations of some alpha-induced reactions for Sb.

In cases where it is not possible to obtain the cross-section values experimentally due to various factors, the importance of obtaining them with theoretical models has been explained in many studies available in the literature. In this context, the comparison of the cross-section values obtained by using the theoretical models with the experimental data will also be very beneficial for updating and developing these models. Existing studies, which also serve this purpose, have given inspiration to this study and it is aimed to examine the effects of the simultaneous use of the alpha optical model potentials and the level density models on the cross-section calculations for some alpha-particle-induced reactions on natural antimony.

Mass excess estimations using artificial neural networks.

Mass excess knowledge is important to investigate the fundamental properties of atomic nuclei. It is a meaningful and important parameter for the determinations of nucleon binding energy, nuclear reaction Q value, energy threshold and plays an undeniable role in the theoretical calculations of a reaction cross-section value in terms of the quantities it affects. In this research, a new artificial neural network (ANN) based algorithm is proposed to determine the mass excess of nuclei.

Effects of deuteron optical models on the cross-section calculations of deuteron induced reactions on natural germanium.

A common feature of scientific studies is that when experimental observation data are not available, theoretical calculations are used to obtain information about the subject under investigation. In this context, many parameters and theoretical models have been developed that can be used in nuclear physics studies just as it is in other branches of sciences. It is intended that by doing so, theoretical models can be improved using recent experimental data while also learning about outcomes where experimental data is unavailable or difficult to access.

Estimations of level density parameters by using artificial neural network for phenomenological level density models.

The main aim of this study is to develop accurate artificial neural network (ANN) algorithms to estimate level density parameters. An efficient Bayesian-based algorithm is presented for classification algorithms. Unknown model parameters are estimated using the observed data, from which the Bayesian-based algorithm is predicted.

Estimations of giant dipole resonance parameters using artificial neural network.

In this study; Giant Dipole Resonance (GDR) parameters of the spherical nucleus have been estimated by using artificial neural network (ANN) algorithms. The ANN training has been carried out with the Levenberg-Marquardt feed-forward algorithm in order to provide fast convergence and stability in ANN training and experimental data, taken from Reference Input Parameter Library (RIPL). R values of the system have been found as 0.

Photo-neutron cross-section calculations of Fe, Zr, Nb and Ag Isotopes with newly obtained Giant Dipole Resonance parameters.

The knowledge of the interaction of photons with matter is of vital importance to investigate fundamental nuclear physics problems. Giant dipole resonance (GDR) mechanism is dominant up to 30 MeV at photo-absorption cross-section. The photo-absorption cross-section curve against the photon energy displays one or multi-peak Lorentzian functions according to the deformation of the nucleus.

Evaluation of antioxidant and antiproliferative activities of 1,2-bis (p-amino-phenoxy) ethane derivative Schiff bases and metal complexes.

In this study, the effects of the two Schiff base derivatives and their metal complexes were tested for MDA concentration, which is an indicator of lipid peroxidation, antioxidant vitamin A, vitamin E, and vitamin C levels in cell culture. A comparison was performed among the groups and it was observed that MDA, vitamin A, vitamin E, and vitamin C concentrations were statistically changed. According to the results, all compounds caused a significant oxidative stress without Zn complexes.

Investigation of gamma strength functions and level density models effects on photon induced reaction cross-section calculations for the fusion structural materials Ti, V, Ni and Cu.

Scientists have been focused on fusion reactor studies to overcome the increasing energy demand. The materials, which have the potential to be used in fusion reactors must be resistant to the harmful effects of radiation in the manner of material itself. Selection of the appropriate materials to be used in nuclear reactors has a crucial importance to achieve the maximum efficiency and security.

Hydrogeochemistry, water quality and health risk assessment of water resources contaminated by agricultural activities in Korkuteli (Antalya, Turkey) district center.

Groundwater is a major water source for drinking, domestic and agricultural activities in the Korkuteli district. However, the intensive agricultural activities in the region negatively affect the groundwater quality. In this study, 30 water samples were collected from springs, wells, and tap waters in dry and wet seasons.

Investigation of level density parameter effects on (p,n) and (p,2n) reaction cross-sections for the fusion structural materials Ti, Cu and Zr.

The materials used in fusion reactor must be resistance to the harmful effects of radiation in the manner of material itself. Selection of the appropriate materials used in nuclear reactor has a crucial importance to achieve the maximum efficiency and security. Ti, Cu and Zr are known to be employed as first wall materials in fusion reactors.

Design, Synthesis, in vitro Antiproliferative Activity, Binding Modeling of 1,2,4,-Triazoles as New Anti-Breast Cancer Agents.

This article demonstrates the synthesis of 1,2,4-triazole derivatives and their applications in medicine particularly as anti-breast cancer agents which is a major issue of the present. The synthesized compounds were characterized by elemental analysis, FT-IR and NMR. DFT was used to study the quantum chemical calculations of geometries and vibrational wave numbers of 3-hydroxynaphthyl and p-tolyl substituted 1,2,4-triazoles in the ground state.

Pro-oxidant and antiproliferative effects of the 1,3,4-thiadiazole-based Schiff base and its metal complexes.

Adverse biological activities of Schiff base (SB) derivatives are well known. In this study, the ligand and its metal complexes have been synthesized and characterized by IR, (1)H-NMR spectra, elemental analyses, magnetic susceptibility, UV-Vis spectra, and thermogravimetry/differential thermal analysis. From the elemental analyses data, the complexes were proposed to have the general formula [Mn(L)(2)(H(2)O)(2)], [Co(L)(2)(H(2)O)(2)], and [Ni(2)(L)(H(2)O)(4)(Cl)(3)].

Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations.

The title molecule, 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (C(11)H(11)N(3)OS), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2(1)/c, a=9.0907(5)A, b=9.

Molecular structure and vibrational and chemical shift assignments of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations.

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (BLYP and B3LYP) with 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains one O-H.

(E)-5-Phenyl-N-(2-thienylmethyl-ene)-1,3,4-thia-diazole-2-amine.

In the title compound, C(13)H(9)N(3)S(2), the thio-phene and phenyl rings are oriented at dihedral angles of 8.00 (7) and 6.31 (7)°, respectively, with respect to the central thia-diazole ring.

Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations.

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift values and several thermodynamic parameters of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d), 6-31 + G(d,p) and LANL2DZ basis sets. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed.

A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole.

The molecular geometry and vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C(16)H(12)N(2)S(2)) in the ground state has been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C(16)H(12)N(2)S(2)) and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems.

A theoretical study on N-phenyl-N'-(2-thienylmethylene)hydrazine.

The molecular geometry and vibrational frequencies of N-phenyl-N'-(2-thienylmethylene)hydrazine (C11H10N2S) have been calculated using Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and angles obtained using HF and DFT (B3LYP) are in agreement with the experimental data. B3LYP method seems to be appropriate than HF method for the calculation of vibrational frequencies and geometrical parameters of the (C11H10N2S) compound.

The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods.

The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) (C(17)H(13)N(3)O(2)) have been investigated by Hartree-Fock and density functional method using standard B3LYP with 6-31G(d) basis set. The calculated results of the geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) are in very good agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) (C(17)H(13)N(3)O(2)) and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems.