نتایج جستجو برای: td dft method
تعداد نتایج: 1651834 فیلتر نتایج به سال:
DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to ...
In this study we investigate the effect of atoms such as B, N, Ge and Sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using DFT calculation method. These elements were attached to the one end of the carbon nanotube. We considered four different structure designs as possible candidates for a p-n junction device. The electrical properties of these structur...
We present a general scheme for the computation of the time dependent (TD) quadratic susceptibility (χ(2)) of an extended insulator obtained by applying the ‘2n+ 1’ theorem to the action functional as defined in TD density functional theory. The resulting expression for χ(2) includes self-consistent local-field effects, and is a simple function of the linear response of the system. We compute t...
Novel five organic donor-π-acceptor molecules (D-π-A) used for dye sensitized solar cells (DSSCs) and for organic solar cells (OSC), based on thienopyrazine and thiophene were studied by density functional theory (DFT) and timedependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor (anchoring) group was 2...
To understand the importance of the organic material of type donor-π-acceptor dyes (D-π-A), used for dyesensitized solar cells (DSSCs), we present in this paper the result of six compounds based on thienopyrazine (D1-D6) studied by density functional theory (DFT) and time dependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the dyes. The el...
Here we give an overview of the extensions of our previous work. We discuss the analytical gradient for structure optimisations [3], the combination with an empirical dispersion correction (DFT-D) [4], and the computation of excitation energies in a time-dependent framework [5]. We present results for several benchmark sets and for some challenging applications. In all cases very accurate resul...
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