Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have ...

New technologies emerging day by day and main focus to give a better quality of service at low cost. LTE has adopted DFT-spread OFDMA technique as the uplink multiple access schemes which use single carrier modulation and frequency domain equalization. In our research work, we show the PAPR performance of DFT-spreading technique. The performance of PAPR of DFT spreading technique is dependent o...

Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

We have investigated photosensitizing properties for porphrazine and eleven of its related derivatives based on time-dependent density functional theory (TD-DFT) calculations. The modles have been divided into two categories based on the existence of CN functional group in one category but not in the other one. The other functional groups include H, CH3, F, CF3, C6H5, and C6F5 counterparts. The...

Thelen and colleagues recently proposed a dynamic field theory (DFT) to capture the general processes that give rise to infants' performance in the Piagetian A-not-B task. According to this theory, the same general processes should operate in noncanonical A-not-B-type tasks with children older than 12 months. Three predictions of the DFT were tested by examining 3-year-olds' location memory err...

Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to explore the electronically excited states of vitamin B(12) (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient sca...

Time-dependent density functional theory (TDDFT) has been applied to study core excitations from 1s and 2p Mn orbitals in a series of manganese complexes with oxygen and nitrogen donor ligands. The effect of basis set and functional on the excitation energy was evaluated in detail for one complex, Mn(acac)2 x (H2O)2. The results obtained for a range of compounds, namely, [Mn(Im)6]Cl2, Mn(CH3COO...

A series of three donor molecules (DPP-B, DPP-N and DPP-P) based on diketopyrrolopyrrole (DPP) sharing the similar backbone D-π-A-π-D have been investigated. In these molecules, substituents such as pyrene, naphthalene benzene act electron donating end groups, DPP central core unit thiophene has used a bridge between acceptor fragments. Theoretical calculations carried out with help density fun...