A DFT computational

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

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

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 structural calculations such as band structure, density of states and optical properties were carried out under the framework of the Density Functional Theory (DFT). A theoretical analysis by computer simulation is expected to clarify the doping effects in detail and compare well with experimental results.

7p tamynhan9 02-12-2020 14 2   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

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

8p tocectocec 25-05-2020 6 1   Download