Ab initio calculations

Xem 1-7 trên 7 kết quả Ab initio calculations

AB-initio calculation of the exciton lifetime of INP and CDSE quantum dots

We calculate the exciton radiative lifetime of spherical Indium Phosphide (InP) and Cadmium Selenide (CdSe) colloidal quantum dots. In experiments, InP and CdSe quantum dots can be coated by another semiconductor shell, organic ligands, or inorganic molecules.

7p viengfa 28-10-2024 1 0 Download

Theoretical study of temperature and pressuredependent rate constant for unimolecular decomposition reactions of C2H5O radical

Using ab-initio calculations at the MP2/6-311G(3df, 2pd), a very high level theory, we obtained minimum energy structures for the C2H5O radical, products and transition states of reactions on the potential energy surface.

7p tamynhan9 02-12-2020 17 1 Download

A DFT study on N-doped TiO2 anatase

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
Electronic structure, elastic and optical properties of MnIn2S4

The elastic constants and various optical properties of MnIn2S4 including the dielectric constant, absorption coefficient, electron energy loss function and reflectivity were calculated as a function of incident photon energy. Those results are discussed in this study and compared with available experimental results.

9p tamynhan8 04-11-2020 16 3 Download
Adsorption of 2-butanone on pristine graphene: A first-principles study

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 13 1 Download
Investigation of thermodynamic quantities of the cubic zirconia by statistical moment method

We have investigated the thermodynamic properties of the cubic zirconia ZrO2 using the statistical moment method in the statistical physics. The free energy, thermal lattice expansion coefficient, specific heats at the constant volume and those at the constant pressure, CV and CP , are derived in closed analytic forms in terms of the power moments of the atomic displacements.

16p 12120609 01-06-2020 9 1 Download
Báo cáo khoa học: Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations

The structure of the complex between the minor groove binder netropsin and d(GGCCAATTGG) was determined via single-crystal X-ray tech-niques. The structure was refined to completion usingrefmac5.1.24, result-ing in a residual R-factor of 20.0% (including 68 water molecules). Using crystal engineering and cryocooling techniques, the resolution could be enhanced to 1.75 A ˚ , resulting in an unambiguous determination of the drug conformation and orientation.

11p fptmusic 11-04-2013 34 2 Download