A DFT study

In this study, we propose a novel approach using the oscillation characteristics of the RMS current as the input to machine learning models, combined with the confident learning technique. Using the oscillation characteristics obtained by taking a discrete Fourier transform (DFT) of the RMS current as model input, we aim to reduce the computational requirements of the machine learning models.

12p viling 11-10-2024 1 0   Download

In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision. The dipole moment was calculated.

5p vikwong 29-09-2024 4 1   Download

In the present study, we theoretically investigated the effect of alloy Pt3Zr supported thin film ZrO2 on the electronic properties of adsorbed species consisting of single atom Au and H2 molecules. To this end, we applied a PBE+U method, including dispersion force.

6p vikwong 29-09-2024 4 1   Download

The replacement of noble metals in homogeneous catalysts for the current CO2 hydrogenation reaction with 3D transition metals (Fe, Co, Ni and Mn), with lower costs, have attracted a great attention of many research groups to the interconversion of chemical and electrical energy, like CO2 and H2.

5p vikwong 29-09-2024 3 2   Download

A series of Cu(II), Co(II), and Zn(II), mononuclear Schiff base complexes were studied and characterized by DFT calculations. The ligand was derived from the experiment of condensing 5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)- dione with o-phenylenediamine.

5p vikwong 29-09-2024 1 1   Download

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 10 2   Download

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.

63p runthenight04 02-02-2023 9 2   Download

The molecular properties of apigenin, luteolin and nevadensin which are three naturally flavonoid compounds have been studied theoretically by DFT method at 6- 311++G(d,p) level. All FMO analysis, mechanism, and kinetics studied suggested that compound luteolin (3) was a promising antioxidant agent. The results indicated that HAT is thermodynamically preferred in the gas phase, and SPLET is the thermodynamically favorable pathway in methanol and water.

11p nguaconbaynhay10 19-02-2021 17 3   Download

In order to understand the photocatalytic mechanisms of N-doped TiO2 with different doping positions of N, this research performed ab-initio calculations based on density functional theory (DFT) without and with Hubbard U correction, concentrate on the electronic structure of the materials.

8p tamynhan9 02-12-2020 24 2   Download

The high-pressure melting curve of silicon crystal with defects has been studied using statistical moment method (SMM). In agreement with experiments and with DFT calculations we obtain a negative slope for the high-pressure melting curve of silicon crystal. SMM calculated melting temperatures of Si crystal with defects being in good agreement with previous experiments.

7p tamynhan8 04-11-2020 8 2   Download

In this research, the structural and electronic properties of N-doped anatase TiO2 layers were evaluated using the density functional theory (DFT). The results show that doping positions of N atoms cause different effects on the size and shape of unit cells of models.

7p tamynhan8 04-11-2020 17 3   Download

In this paper, I present first-principle calculations which are performed by using combination of DFT and NEGF methods to investigate the adsorption of CO2 and NH3 molecules on straight and U-shaped GNRs junctions. The density of state, molecular orbital, adsorption energy, transmission spectrum, and current-voltage characteristics were analyzed.

8p tamynhan6 14-09-2020 32 1   Download

This study investigates the adsorption mechanism of 2-butanone (ethyl methyl ketone) on the surface of graphene by using Density Functionals Theory (DFT). A 2-butanone molecule was chosen as a selected example of main volatile organic compounds (VOCs) in exhaled breath.

9p tamynhan6 14-09-2020 14 1   Download

In order to investigate the isomerization and conversion mechanism of the advantageous and widely used nonsteroidal anti-inflammatory medicine flurbiprofen, the hybrid density functional theory was applied.

10p tocectocec 25-05-2020 10 0   Download

A molecular mechanism of the [3+2] cycloaddition has been explored using various DFT theoretical levels.

8p tocectocec 25-05-2020 6 1   Download

Trichloroisocyanuric acid synthesis process was studied by using DFT method. The obtained results demonstrate that the keto-enol isomerization of the cyanuric acid is a base-catalyzed reaction. It is possible that in the presence of NaOH the process of moving hydrogen in the cyanuric acid molecule and the reaction of neutralizing cyanuric acid can execute consecutively. And in this case NaOH plays the role as a donor of hydroxyl group catalyzing the movement of hydrogen and as neutralizing agent in an exothermal process.

6p uocvong04 24-09-2015 61 3   Download

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study

11p sting05 09-02-2012 44 5   Download