Density functional theoretical

The objective of this study is to use theoretical calculations to clarify the nature of the interactions between the metal atoms and g-C3N4, thereby explaining their influence on the electronic and optical properties of the material with an emphasis on elucidating the optical absorption mechanism and the photogenerated electron-hole separation.

8p dianmotminh02 03-05-2024 5 1   Download

This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.

6p dianmotminh02 03-05-2024 4 2   Download

Three chalcones with a 2,3-dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6-311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO-LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density.

11p dianmotminh02 03-05-2024 3 2   Download

Ebook "Self-assembly of flat organic molecules on metal surfaces: A theoretical characterisation" is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assembled and she proposes an assembly mechanism.

181p coduathanh1122 27-03-2024 3 1   Download

Ebook "A structural and vibrational investigation into chromylazide, acetate, perchlorate, and thiocyanate compounds" reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.

91p coduathanh1122 27-03-2024 1 1   Download

Ebook "Plasmonics: Theory and applications" summarizes recent theoretical developments in plasmonics and its applications in physics, chemistry, materials science, engineering, and medicine. It focuses on recent advances in several major areas of plasmonics including plasmon-enhanced spectroscopies, light scattering, many-body effects, nonlinear optics, and ultrafast dynamics. The theoretical and computational methods used in these investigations include electromagnetic calculations, density functional theory calculations, and nonequilibrium electron dynamics calculations.

581p coduathanh1122 27-03-2024 3 1   Download

Ebook "Statistical complexity: Applications in electronic structure" is the first monograph of its kind covering the aspects of complexity measure in atoms and molecules. The understanding of electron density as the carrier of all the information of a multielectronic system is implicit in the theorems of density functional theory. Information theoretical based measures giving a quantitative understanding of statistical complexity of such systems is shaping up as a new area of research in chemical physics.

304p manmanthanhla0201 26-02-2024 6 2   Download

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO2 (001) surface (r-TiO2).

8p vibego 02-02-2024 2 0   Download

The adsorption of toxic gas molecules on Xenes (X = Si, Ge, Sn) has been studied by density functional theory (DFT). The optimized adsorption site of the adsorbates (CO, CO2, NO2) on Xenes (X = Si, Ge, Sn), the corresponding adsorption energies, band gap, band structure, and density of states of silicene, germanene, and stanene are discussed.

15p visharma 20-10-2023 7 3   Download

Magneto-electronic and spin-polarized transport properties of the zigzag-zigzag pentagraphene nanoribbon are investigated theoretically within the framework of density functional theory combined with non-equilibrium Green’s function formalism. It is found that the spinunpolarized ZZ-PGNR behaves as metal.

10p vispiderman 15-06-2023 4 2   Download

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

6p vispiderman 15-06-2023 6 2   Download

The geometric structure, stability, dissociation channel and magnetism of AgnCo clusters (n = 1–12) have been studied using density functional theory. The results show that the Co atom tends to choose the highest coordination position.

7p videadpool 05-05-2023 5 3   Download

In this study, the first-principle calculations using Density Functional Theory are used to evaluate the mechanical, electronic and transport properties of the NiS2 monolayer structure. The obtained results show that the monolayer structure NiS2 is broken at the tensile strain of 18% in the x direction and 14% in the y direction.

8p viblackwidow 07-04-2023 7 4   Download

Density Functional based Tight-binding method with dispersion corrections and Molecular Dynamics (MD) simulations were performed to study the carbon dioxide (CO2) adsorption process on a metal-organic framework (IRMOF-1). The adsorption centers, adsorption energy, adsorption capacity, diffusion coefficient, and the effect of temperature on the adsorption process have been thoroughly examined and elucidated.

11p vidudley 20-02-2023 5 2   Download

The main objective of paper "Feature-rich electronic properties of germanene nanoribbons under fluorine doping effect: A DFT study" is to understand the most stable adsorption configurations, binding energies, densities of states, specific densities of states, and region structures of the system.

13p lieuyeuyeu18 23-12-2022 9 4   Download

Metabolism of carbamazepine is complex and leads to the three isomeric derivatives whose occurrence is dependent on the type of sample material. Their unambiguous differentiation is overall important.

9p viginny 23-12-2022 7 3   Download

The 31P MAS NMR spectra of phosphorus-modified chabazite (P-CHA) zeolites have been observed during the hydrothermal treatment to probe the structural changes of phosphorus species in zeolites. Characteristic changes of the spectra were observed in the range of 27 ~ 42 ppm, which correlates to the hydrothermal structure changes in P-CHA zeolite

12p vironald 15-12-2022 6 2   Download

In the paper "Experimental and theoretical studies on the composite composed of graphene oxide and polyaniline", we report theoretical and experimental results on graphene oxide – polyaniline composites. Experimental results in this study were obtained by using different techniques: X-ray diffraction (XRD), Scanning electron microscope (SEM) and from cyclic voltammetry. The theoretical results were acquired using method of density functional theory (DFT).

5p runordie3 27-06-2022 12 2   Download

Density functional theory (DFT) calculations were performed to investigate the adsorption of carbon dioxide (CO2) on metal-organic framework (MOF-5) and alkali-metal (Li, K, Na) doped MOF-5s. The adsorption energy calculation showed that metal atom adsorption is exothermic in MOF-5 system. Moreover, alkali-metal doping can significantly improve the adsorption ability of carbon dioxide on MOF-5. The best influence is observed for Li-doping.

6p runordie3 27-06-2022 17 2   Download

In this study, the molecular structure, vibrational frequencies, Atom in Molecule (AIM) analysis of Benzoic acid monomer and dimer have been investigated. Geometry optimization and vibrational frequency calculations for monomer and dimer were carried out at the density functional theory (DFT) level with the 6-311++G(2d,2p) basis set.

12p vimegwhitman 10-06-2022 11 1   Download