Sharif Digital Repository

Nowadays, multifunctional two-dimensional (2D) nanostructured materials due to their important role in biomedical and nanotechnological developments have gained the attention of many engineers and scientists with a wide spectrum of disciplines. The present work aims to provide an accurate description of the tensile behavior (from the initial unloaded state through axial strain of about 0.25) of the planar as well as low-buckled stanene and to capture their ideal strength in armchair- and zigzag-directions. Stanene is 2D hexagonal lattice which belongs to D6 hcrystal class having a six-fold rotational symmetry. For an accurate description of anisotropic response of such hyperelastic materials... 

NMR spectroscopy as a powerful technique is often used to investigate on structural and conformational studies on proteins and drug compounds. In this work, conformations and structural properties of drug compounds and some nucleoside derivations have been studied using advanced NMR techniques including H-H COSY, HMQC, HMBC and NOESY and quantum based calculations.Experimental analysis on Valsartan show that there are two simultaneous conformers (M and m) with unequal population in M-m type solvents and two stable conformers (N and n) in the N-n type solvents. As the results show, different intramolecular hydrogen bond is the reason for stability af all available conformers. In the... 

In many problems, the traditional elasticity cannot predict phenomenon such as nano-scale defects, surface effects, and stress concentration correctly. For example, analysis near the crack tip, dislocation and inhomogeneity shows inconsistent results because in this case values of stress go to infinity. Therefore for solving these kinds of problems, higher order continuum theories were introduced. The appearance of additional constants in the equations of motion can represent the atomic nature of materials. Furthermore, they can be utilized for determining properties of materials vibration with high frequency, granular materials, and polymers.First strain gradient theory introduced by... 

Kinetics and mechanism of 4,4-dicyano-5-ethyl-1,5-heptadiene rearrangement reaction, a pericyclic type reaction, were studied with ab initio calculations in gas and solution phases. This reaction is one of the cope rearrangement in which secondary kinetic isotope effect is observed. Theoretical study on these reactions showed that probability of radicalic mechanism is inconsiderable and reaction proceeds through out a concerted mechanism with cyclic transition state. Isotope effect was studied by replacement of H1, H2 and H4,H5 with deuterium. The isotope effect data confirmed the concerted mechanism. Solvent effects on this reaction were studied by CPCM model. Solvation energies at... 

The spin – spin coupling constants have been calculated by the Gaussian 2009 program in order to study the nucleosides conformation. To study the effect of solvent, the calculations were performed in four solvent including water, DMSO, chloroform and Carbon tetrachloride.
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable.... 

Computational chemistry is used to study solvent and substituent effects on kinetics and mechanism of some organic reactions. It also is used to study enzyme reactions and enzyme structures. Organic reactions were studied by ab initio quantum mechanics and Monte Carlo simulations. The enzyme studies were done by QM/MM and MD methods in Lund University. The studied organic reactions are 1) Reactions of hydroxylamine and aminoxide anion with methyl iodide. 2) Rearrangement of allyl p-tolyl ether. 3) Reactions of 1,4-Benzoquinone with Cyclopentadiene and Cyclohexadiene derivatives and reaction of cyclopentadiene and vinyl acetate. In the enzyme studies the catalytic reaction of Glyoxalase... 

After discovery of superconductivity in 1911 people try to find superconductors with higher Tc. High Tc superconductivity in cuprates and iron based superconductors was discovered in 1986 and 2008 respectively. However, there is not any unit theory for high Tc superconductivity in cuprates or iron based superconductors. Study of electronic and phonon structures of high Tc superconductor compounds can lead to find theory of high Tc superconductivity.
In this dissertation electronic structure of Ba1-xKxFe2As2, which belongs to class of 122 of iron based superconductor, under potassium doping x=0,0.5,1 has been studied. To this end ab-initio method and Density functional theory have been... 

Understanding of the Molecules is the main purpose of the chemistry. Ab-initio molecular dynamics (AIMD) as a branch of the computational chemistry, tries to give us a deep comprehension of the molecule, and its chemical, physical and optical activities. This comprehension, relies on the accuracy of quantum mechanics, in addition to the speed of the classical mechanics. The mixing of the quantum mechanics and the classical mechanics could simulate activities of the atoms in the time-domain, provided the mixing is done with precaution. This, in turn, helps us to forecast the response of a molecule in different situations, and also translating the macroscopic phenomena in a nanoscopic... 

Steels as structural materials of pressure vessels of nuclear reactors, in addition to high temperatures and pressures, are exposed to ionizing radiation such as neutrons. The primary effects of damage caused by exposing these solids to radiation are the displacement of atoms from their equilibrium positions and the formation of point defects and damage clusters caused by damage accumulation due to displacement cascades produced by transmitting the energy of the incident particle to an atom by interactions such as elastic and inelastic scatterings neutrons with the nucleus. These microstructural changes cause large structural defects such as swelling, cracking, cracking, creep, reducing...