Sharif Digital Repository

We report the structural, spectroscopic, and computational studies of two new Re(i) tricarbonyl complexes bearing 2,3,6,7-tetraphenyl-1,4,5,8-tetraazaphenanthrene (Ph4TAP) and 4,5-diazafluoren-9-one (dafone) having a coordinated perrhenate group obtained via in situ superoxidation of Re(i) to Re(vii); intramolecular and intermolecular n → π∗ interactions are dominant and stabilize the molecular geometry and crystal packing. This journal is © The Royal Society of Chemistry  

A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the... 

Cells docking inside microfluidic devices is effective in studying cell biology, cell-based biosensing, as well as drug screening. Furthermore, single cell and regularly cells docking inside the microstructure of microfluidic systems are advantageous in different analyses of single cells exposed to equal drug concentration and mechanical stimulus. In this study, we investigated bottom wall microgrooves with semicircular and rectangular geometries with different sizes which are suitable for single cell docking along the length of the microgroove in x-direction and numerous cells docking regularly in one line inside the microgroove in a 3D microchannel. We used computational fluid dynamics to... 

Cells docking inside microfluidic devices is effective in studying cell biology, cell-based biosensing, as well as drug screening. Furthermore, single cell and regularly cells docking inside the microstructure of microfluidic systems are advantageous in different analyses of single cells exposed to equal drug concentration and mechanical stimulus. In this study, we investigated bottom wall microgrooves with semicircular and rectangular geometries with different sizes which are suitable for single cell docking along the length of the microgroove in x-direction and numerous cells docking regularly in one line inside the microgroove in a 3D microchannel. We used computational fluid dynamics to... 

In this paper, we present a computational study on the electrical behaviour of self-switching transistors (SSTs) based on InGaAs/InP heterojunction. Our simulation is based on the solution of Poisson and Schrodinger equations self-consistently by using Finite Element Method (FEM). By using this method, electrical characteristics of device, such as (Formula presented.) ratio, subthreshold swing, and intrinsic gate-delay time are investigated. Also, the effects of geometrical variations on the electrical parameters of SSTs are simulated. We show that appropriate design of the device allows current modulation exceeding (Formula presented.) at room temperature. © 2021 Informa UK Limited, trading... 

Herein, we report the synthesis, characterization and combined structural and full computational analysis of noncovalent interactions in a new hydrazine ligand and its two chlorido- and endo-nitrito-rhenium(I) tricarbonyl complexes. The analysis of crystal structures has been accompanied by comprehensive computational studies of the noncovalent interactions utilizing the quantum theory of atoms in molecules (QTAIM), natural bond orbitals (NBO), independent gradient model (IGM), and electron localization function (ELF) to shed light on the nature of the interactions. On the other hand, comprehensive energy decomposition analysis (EDA) by extended transition state coupled with natural orbitals... 

We present a computational study on the electrical behavior of the field-effect transistor based on vertical graphene-hBN- χ 3 borophene heterostructure and vertical graphene nanoribbon-hBN- χ 3 borophene nanoribbon heterostructure. We use nonequilibrium the Green function formalism along with an atomistic tight-binding (TB) model. The TB parameters are calculated by fitting tight-binding band structure and first-principle results. Also, electrical characteristics of the device, such as ION/IOFF ratio, subthreshold swing, and intrinsic gate-delay time, are investigated. We show that the increase of the hBN layer number decreases subthreshold swing and degrades the intrinsic gate-delay time.... 

Separation and lysis of RBCs play an important role in diagnosis of different diseases. Although they have been partially studied in several researches, a comprehensive study on integrating both separation and lysis units on a single chip has been seen rarely in the literature. Also, the factors related to the chemical lysis process have not been investigated in detail. In this study, we introduce a novel microfluidic channel design for sequential RBC's separation and lysis. For the separation part, an active method with an electric field was applied to the cells. Besides, a novel mixer was designed for mixing the cell solution and lysis reagent. In the lysis section, we used a mathematical... 

In this paper, we present a computational study on the electrical behaviour of self-switching transistors (SSTs) based on InGaAs/InP heterojunction. Our simulation is based on the solution of Poisson and Schrodinger equations self-consistently by using Finite Element Method (FEM). By using this method, electrical characteristics of device, such as (Formula presented.) ratio, subthreshold swing, and intrinsic gate-delay time are investigated. Also, the effects of geometrical variations on the electrical parameters of SSTs are simulated. We show that appropriate design of the device allows current modulation exceeding (Formula presented.) at room temperature. © 2021 Informa UK Limited, trading...