DFT based investigation of structural

Xem 1-9 trên 9 kết quả DFT based investigation of structural

Theoretical investigation of the effect of different π-spacers on the performance of dye-sensitized solar cells based on quinoline

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

DFT based investigation of structural, thermodynamic, mechanical and electronic properties of RuVZ (Z: As, Bi, Sb) half-Heusler semiconductors

Half-Heusler (hH) alloys are an intriguing class of materials with significant potential for applications in spintronics, thermoelectrics, optoelectronics, and magnetoelectronics due to their unique adjustable properties. In this work, we have investigated the structural, thermodynamic, mechanical, and electronic properties of RuVZ (Z: As, Bi, Sb) half-Heusler materials using the density functional theory (DFT) as implemented in the quantum espresso computational suite.

14p viberkshire 09-08-2023 5 2 Download

Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory

Pristine graphene and graphene derivatives have been investigated with the density functional theory (DFT). The calculations consist of structural optimization, density of states (DOS), projected density of states (PDOS) based on orthorhombic 4-atom unit cell.

9p vidudley 20-02-2023 5 1 Download
Theoretical investigations on the molecular structure, vibrational spectroscopy, AIM, NBO, MEP, and HOMO-LUMO analysis of benzoic acid monomer and dimer based on density functional theory

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
DFT study of tautomerism in aklavinone

Aklavinone has an anthraquinone-based chromophore and its backbone highly resembles the kernel of some anthracycline antibiotics that possess anticancer activity, e.g., daunomycin. Since aklavinone’s structure possesses many –OH groups and 2 keto groups, it is quite probable that certain tautomeric equilibria may occur. Presently, aklavinone prototropic tautomers possessing embedded anthraquinone moiety have been investigated quantum chemically by using density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).

11p langthannam 29-12-2021 14 0 Download
Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex

Comparison between the calculated and experimental results covering molecular structures, assignment of fundamental vibrational modes, and thermodynamic properties were investigated. The optimized molecular geometries were compared with the experimental data obtained from X-ray data of a similar complex, which indicated that the theoretical results agree with the corresponding experimental values. The UV-Vis spectrum of the compound was also recorded and some properties, such as HOMO and LUMO energies and λmax , were determined using DFT (PW91) method.

12p langthannam 29-12-2021 18 0 Download
Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone

The experimental data were compared with the theoretical results obtained by the quantum chemical calculations of the DFT/B3LYP method with LANL2DZ basis set. A detailed interpretation of the FT-IR spectra of the studied compounds was performed based on the total energy distribution. In order to investigate the electronic structures and the UV-Vis spectrum of complex 5, time-dependent density functional theory calculation was taken into account.

45p tudichquannguyet 29-11-2021 8 1 Download
Coumarin-based benzilmonohydrazone as a new proton-sensitive fluorescence dye: Synthesis and investigation of photophysical and acidochromic properties

Coumarin-based chromogenic and fluorogenic dye 4 was designed and synthesized. The photophysical properties of 4 were determined in solvents with different polarities. Protonation affinity was determined by adding trifluoroacetic acid (TFA) to a dichloromethane solution of dye 4 utilizing the UV-Vis and fluorescence titration methods. The protonation region was investigated by using the 1H NMR method. Additionally, DFT and TDDFT studies were performed to support the structural and absorption spectral properties of 4.

12p tudichquannguyet 29-11-2021 11 1 Download
The effects of hydrostatic pressure on MBH4 (M = k, na) structures

In recent decades, a lot of efforts has been spent on investigation of metal borohydrides, which can potentially serve as advanced hydrogen storage materials for mobile applications. In this research, we investigate the structure changes under high pressure of the compounds MBH4 (M = K, Na) as important borohydrides in hydrogen technologies, using ABINIT simulation package based on density functional theory (DFT) and the generalized gradient approximation (GGA). The pressure is in a wide range of 0 GPa to 40 GPa.

7p cumeo3000 01-08-2018 37 0 Download