Download more than 100 examples of thesis, proposal and project topics about computational chemistry in editable WORD file format at undergraduate, graduate and doctoral levels for use and reference in research, articles, theses, student and academic projects.
Dissertation for receiving the master's degree ""MSc"" specialization: applied chemistry Farsi abstract of the thesis or dissertation (including: summary of objectives, implementation methods and results obtained in maximum 10 lines): The possibility of manipulating matter at the nano level was first proposed in written form by Richard Feynman. During his conference called ...
Thesis for obtaining a master's degree in the field: Chemistry, with a focus on preface. Computational chemistry is a new approach to known and familiar physical and chemical phenomena that can lead to a better understanding of the world around us. Today, with the increasing progress of computers, we are able to study various phenomena in very complex matrices such as biological ...
Master's thesis in the field of inorganic chemistry Abstract In this thesis, we investigate the anticancer diamine ruthenium complexes by computational chemistry, which examines the following: energy analysis, which examines the absolute energy value, dipole moment, isotropic and anisotropic polarizability of the complex. 2- The analysis of the frontal orbitals, the energy of ...
Master's Thesis / Inorganic Chemistry Abstract Considering the application of nonlinear optical properties (NLO) in technologies such as lasers, remote communication, photovoltaic cells, information processing and holography and the mineral diversity of these materials, we started a research in this field and focused on borazine-containing dyes. Our main goal in this research is ...
Master of Chemistry (Chemistry-Physics) Abstract In the present work, the theory of stable structures, bond energies and interactions in H2SO4...HNO...(H2O)n clusters (n = 0-2) were studied at the MP2/aug-cc-pVDZ computational level. The presence of one and two H2O molecules strengthens the interaction between HNO and H2SO4 molecules, and this indicates the positive role of H2O ...
(M.SC) Dissertation to receive a master's degree, specialization: organic, abstract of the thesis (including summary, objectives, implementation methods and obtained results): Computational chemistry using computer software is a powerful tool in the design of molecules with special properties. Computational chemistry is a general and general term that includes a wide range of ...
Master's thesis in the field of chemistry, mineral orientation Abstract: Synthesis and identification of the symmetric bis((E)-2-nitrophenylallylidene)-2 and 2-dimethyl-1,3-diamine propane ligands with the general formula MLX2, where M represents zinc (II), cadmium (II) and mercury (II) metals and X includes chloride, bromide, iodide, It is thiocyanate and azide, it was done. To ...
Dissertation for Master's Degree in Physical Chemistry Abstract In this research, to evaluate the intermolecular potential energy level (IPS) of the F2-F2 system, the second virial coefficient of fluorine gas was calculated. The IPSs were obtained using the QCISD(T) level of theory and the cc-pVTZ-aug basis set. Calculations were performed in the temperature range of 100 to 600 ...
Thesis for obtaining a master's degree in the field: Chemistry, specialization: Analytical Chemistry, Abstract In recent years, the use of nanotubes as nanocarriers for drug delivery has been researched. In this research, carbon nanotubes CNT(5-5), CNT(0-6), BNNT(0-6) and BNNT(5-5) doped with Ga have been used. First, the nanotubes were drawn using Gauss View and Nanotube ...
The thesis of the master's degree course in the field of economic sciences, February 2013, is an abstract of the prediction of effective tools and solutions for the purpose of planning and compiling financial methods. Prediction accuracy is important
Dissertation to receive a master's degree in educational technology (M.A) Abstract This research was conducted with the aim of investigating the effect of TEAL on learning and memorization of high school chemistry course. The research method was based on quasi-experimental nature with a pre-test-post-test design and a control group. The statistical population in this research is ...
Dissertation for obtaining the master's degree ""M.Sc."" (Chemical Engineering - Thermodynamics and Kinetics) Abstract: Keywords: Computational fluid dynamics, bubble, continuity and failure, floating bed reactors, multiphase systems, vertical vertical flows, PBM, DQMOM, recently liquid gas floating bed reactors have received attention due to their wide application in chemical, ...
endname? Rasht Master's Degree: Civil Engineering (M.S.C.) Focus: Hydraulic Structures Academic Year 2011-2012 Summary of the Minab River, the most important river of Khan? The fresh water is in Hormozgan province. this river
Thesis for receiving the degree of M.Sc. Trend: soil and soil in February 2013 Abstract: Allowed load capacity or safe load capacity is a virtual pressure that is within the range of
Dissertation to receive the master's degree ""M.A."" February 2013 Persian sources Abstract The purpose of this research was to compare the effect of real and virtual laboratory on learning experimental sciences. society
Master's Thesis of Ardakan Faculty of Art and Architecture, Department: Carpets, November 2013 Abstract: Some contemporary (mostly commercial) carpets have defects in color, which are checked by a restorer upon the customer's request.
Thesis for the M.Sc degree in wood and paper industry engineering, Mehr 2013 Abstract: In this research, the physical and mechanical properties of nanocomposites obtained from cellulose nanofibers and poly polymers
Ph.D. Dissertation, Natural Geography, Geomorphology, Abstract: Lakes in the end basins are considered to be very smooth and low-sloping surfaces in arid regions. As one of the most important geomorphological units in arid regions, these sunken pits, which are usually places where surface water accumulates, contain valuable paleogeomorphic and paleoclimatological information. ...
Dissertation for Master's Degree in Social Sciences Title: Examining Types of Urban Comprehensive Plan Planning Abstract: Today, urban planning is one of the most important issues in cities. Several factors are effective in city master plans. An effective factor in comprehensive urban plans is social problems. According to the studies, the factors of social damage such as ...
Dissertation to receive the master's degree ""M.S.c"" specialization: Textile chemistry and fiber science Abstract: One of the important processes in the completion of textile goods is the underhand improvement in textiles. Finishing the softener provides a desirable softness to the fabric and improves its properties, and the main goals of the softener are to reduce static ...
Dissertation for M.A. degree. Abstract Considering the importance of customer satisfaction in the use of new technologies in the distribution of goods and services, as well as the widespread use of smart fuel cards, which are being implemented as one of the new methods of providing services; Therefore, investigating the impact of providing services in the form of new methods on ...
Abstract In recent years, there have been vast advances in the field of image sensors and digital imaging systems, but still theoretical and practical limitations affect the resolution of images taken with these cameras. Super resolution techniques have been developed in recent years to overcome these limitations. These techniques create a higher resolution image by using one or ...
Dissertation for master's degree, specialization: Power, Power, Abstract One of the important design challenges in wireless sensor networks (WSN) is to prolong the lifetime of the system (node), while achieving an acceptable quality of service for the applications. Extending the life of the node is directly related to reducing energy consumption. In WSN, each sensor node works ...
Dissertation for M.sc degree, field: electricity, orientation: power electronics. Abstract Voltage stability is related to the power system's ability to maintain acceptable voltages in all system buses under normal conditions and after disturbance. The system enters an unstable state when a disturbance, an increase in the required load or a change in the system's position causes ...
Master's Thesis in Computer Engineering-Artificial Intelligence Abstract Identifying Overlapping Organizations in Dynamic Networks Many complex natural and social structures can be considered as networks [1]. Roads, Internet sites, social networks, organizational communication, kinship relationships, electronic mail exchange, telephone calls and financial transactions are just a ...
Obtaining a master's degree in the field of electrical engineering, electronics, abstract, mechanization of tools is one of the most important and extensive fields used in production processes. Due to the complexity and uncertainty of machining processes, recently soft computing techniques [1] based on physical models have been preferred to predict the performance of machining ...
Master's Thesis in Information Technology Engineering, Computer Networks, Abstract Location and synchronization are key elements in many underwater communication applications, which, despite being highly interdependent, usually operate separately from each other. But since the synchronization services are the prerequisite of the positioning algorithms and the information about ...
Master's Thesis in Computer Engineering (Artificial Intelligence) Abstract In recent years, many methods have tried to investigate the level of mental fatigue with different criteria. These methods have used different scales for this task, including performance and electrophysiological based measurements. Among these tools, electroencephalogram (EEG) seems to work better and ...
Master's Thesis in Computer Engineering (Software) Abstract Most modern translation approaches in the field of machine translation, including statistical machine translation, example-based machine translation, and combined machine translation, use a collection of co-translated texts under the name of parallel text bodies as the main educational data. But for most languages, ...
Dissertation for Master's Degree in Computer Science (M.Sc) Software Orientation Abstract Smart phones and other mobile devices are becoming an ideal platform for continuous measurement of user activities by a large number of embedded sensors. In this way, energy consumption has become the most important challenge for mobile devices. Individual activity detection on smart phones ...
Master's thesis in the field of computer engineering (Torin Computational Networks Abstract Software (GRID) has provided a context that heterogeneous resources can be used in different geographic locations to solve complex scientific, engineering and business problems. Scheduling operations play a key role in GRID's performance. Due to the dynamics of resources and imprecise ...
Dissertation of the master's course in computer engineering, software orientation. Abstract The necessity of increasing use of distributed data in computer networks is clear to everyone. A large number of computing and storage resources are placed together and form the grid. In recent years, grid technology has grown significantly, so that it has been used in most scientific ...
Master's Thesis Department: Civil Engineering (MSC) Specialization: Hydraulic Structures Abstract Minab River is the most important freshwater river in Hormozgan Province. This river is the drainage of the surface waters of the Minab catchment area, and two bridges have been built on it, the first one is the connecting road to Minab city and the second one is 1500 meters after ...
Master's Thesis in Computer Engineering Major: Software Abstract The focus of this thesis is on the search for graph-based similarities in texts related to natural languages. The need for a strong method to present texts is an important issue in the field of plagarism detection. In this project, according to this need, we have introduced a powerful method to present natural ...
Dissertation for Master's Degree (M.Sc) in Electrical Engineering - Electronics Orientation. Abstract of hashing functions is a type of abstracting function that is used in all encryption designs and security protocols to generate random numbers and password storage mechanism for authentication and digital signature in the digital world. The National Institute of Standards and ...
Master's thesis in the field of business management, financial orientation. Abstract In this research, as an example, forecasting the timing of stock transactions of 17 active companies in the Tehran Stock Exchange was carried out. In this way, firstly, the primary data, which includes 3 variables of the final price, the lowest price and the highest stock price during the period ...
Faculty of Electrical Engineering and Computers Electrical Engineering Doctoral Dissertation Abstract: The purpose of this thesis is to improve the performance of optimal rate allocation algorithms based on the utility function in data networks. The optimal rate allocation algorithm based on the utility function was first proposed by Dr. Golestani. Then Kelly showed that the ...
Dissertation for the degree of Master of Persian Language and Literature ""M.A."" Abstract Shah Nematullah Wali, who is known as Shah Wali among poets and people of literature, is one of the great mystics and poets of the 8th and early 9th centuries of Hijri. He is the pole of Nematullahi dynasty and is known for many works, especially prose works. His poems are mostly written ...
Civil Engineering Master's Thesis, Soil and Foundation Engineering Abstract In this thesis, in order to analyze the behavior of surface foundations based on reinforced soil, a simple physical method based on the resistance of materials called ""cone method"" is used, which is actually used as an alternative to the exact solution methods that are based on the three-dimensional ...
Master's thesis in the field of road, building and environmental engineering - hydraulic structures. In this research, the effect of geobags on the scour control of bridge piers has been studied using Computational Fluid Dynamics (CFD) method. Geobags are geotextile bags that are filled with materials such as sand, concrete or materials from river dredging. Due to the ...
Field of study: Electricity, specialization: Telecommunication. Dissertation Abstract In this thesis, the problems of multi-objective and multi-sensor tracking are investigated using the rule of random particle collection. The regression probability density hypothesis (PHD) is implemented dynamically. This dynamic mode is performed by combining the transfer bias value with the ...
Master's thesis in the field of chemistry, chemical physics, abstract In this project, platinum/carbon nanocatalyst was first synthesized by chemical reduction of platinum salt with sodium borohydride chemical reducer. The structural and morphological characteristics of the synthesized nanocatalyst were investigated using energy dispersive spectroscopy and scanning electron ...
Dissertation for Master's Degree in Chemistry (Applied Chemistry - Polymer) Abstract: Ethylene polymerization was successfully performed in the presence of Phillips catalyst and in the slurry phase. In the continuation of the work, the effect of some effective parameters in polymerization, including the effect of trialkylaluminum, the effect of 1-hexane comonomer, the effect of ...
Dissertation for obtaining a master's degree in chemistry, fluoride has been known as a toxic ion for many years. The main source of fluoride in aqueous solutions is minerals containing fluoride and the industrial activities of factories. According to the report of the Environmental Protection Organization, the amount of fluoride more than 1 mg/liter causes various diseases. In ...
Dissertation for Master's Degree (M.Sc) Chemistry-Physics Abstract: In this thesis, the role of efficient marketing and sales techniques and methods in the chemical industry has been discussed and investigated. In fact, the main task of marketing, which is to find the market and the logical combination of 4 actions of attracting and attracting customer attention, making the ...
Dissertation to receive a master's degree in the field of Analytical Chemistry, Abstract Biosynthesis of gold nanoparticles with small size and biological stability are very important and have various biomedical applications. In this work, an easy and simple method for the green synthesis of gold nanoparticles using willow tree bark extract is reported. The bark of the willow ...
Dissertation for Master's Degree (M.Sc) Major: Applied Chemistry Persian Summary The purpose of this research is to investigate common fatty acids in ostrich oil and determine the amount of retinol in snail secretion to make a cream with therapeutic properties. Since 3000 years ago, the healing properties of ostrich oil have been known to treat wounds, burns, joint pain and skin ...
Dissertation for M.Sc degree, field: chemical engineering, orientation: biotechnology, research method: first, the surface of the gold electrode was coated with nickel and cobalt salt in suitable conditions, then the standard solution of atrazine poison was placed in contact with the modified electrode, and after optimizing a series of mechanical and chemical parameters, its ...
Master's thesis in the field of road, building and environmental engineering - hydraulic structures Abstract In this research, nonlinear wave differential equations are solved by the local RBF-DQ numerical method. These differential equations are in the form of Laplace's equation (as a governing equation) and nonlinear boundary conditions on the free surface; The basis of the ...
Abstract Gas hydrates are a group of solid host compounds that play an important role in many processes such as gas storage, transfer and separation, heterogeneous catalysis and water purification. These crystals are formed at a temperature higher than the freezing point of water and high pressure. There are different methods to calculate the free energy difference: 1) ...
Master's Thesis in the field of Chemical Engineering Abstract Investigation of parameters affecting the production of alumina gel by sol-gel method Sol-gel method is one of the common methods that is widely used to produce different nanoparticles. In this method, a solution of initiators is mixed with water in the presence of a catalyst, and hydrolysis and polymerization ...
Master's thesis in the field of chemical engineering, abstract of simulation and optimization of biological reactor producing butanol, semi-continuous fermentation is an efficient and beneficial method to produce valuable metabolic products such as biofuels. Mathematical modeling of semi-continuous bioreactors is a very difficult and complex issue due to the transitory and ...
In order to obtain a master's degree in chemical engineering, abstract freezing of fans in operational units, including the hydrogen unit of Imam Khomeini Shazand Refinery in the cold seasons of the year is one of the important problems in this refinery. In order to provide a suitable solution to this problem, we must have a suitable estimate of the fan outlet temperature. The ...
Dissertation for Master's Degree in Analytical Chemistry Abstract: Today, modern catalysts are used in the petrochemical industry for various reactions. Zeolites in the more advanced form of ""nano zeolite"" are very important in this regard due to their high surface area. The aim of this research is to provide a ""spectroscopy-chemimetry"" method and to provide an optimal ...
Master's thesis in the field of chemistry, analysis, abstract. In this research, the synthesis of polymer nanoparticles of ion template using sedimentation method and for the separation and preconcentration of nickel ions from aqueous samples is reported. Nickel template polymer nanoparticles by dissolving stoichiometric amount of nickel nitrate and ligand ...
Chemistry - trend of organic chemistry Abstract Coumarin or (2-H-chromen-2-one) and their derivatives are compounds that are naturally present in many plants, including tonka beans. And they are an important class of the family of benzopyrone compounds. Coumarin and its derivatives are considered essential elements in many bioactive compounds such as anticoagulant, anti-HIV, ...
Thesis for obtaining a master's degree. Abstract: The increase in environmental concerns and the progress of green chemistry processes have necessitated the replacement of homogeneous catalysts with heterogeneous ones. In this research, activated carbon was used as a suitable substrate due to its special properties. The most important of these properties are resistance in acidic ...
Master's thesis in the field: Chemical Engineering Abstract In this research, a comprehensive two-dimensional model based on the Finite Element Method (FEM) is proposed for modeling gas-solvent membrane contactors to remove carbon dioxide[1] from synthesis gas. Aqueous solution of monoethanolamine has been used as absorbent solvent stream and CO2/N2 gas mixture as gas stream. ...
Master's thesis in the field of chemical nanoengineering Abstract The synthesis of silicon dioxide nanoparticles from silicon oil waste using the synthesis method of silicon dioxide nanoparticles [1] has many industrial applications. The industrial use of these particles in traditional fields as well as new fields is expanding, for which new applications are continuously found. ...
Master's degree thesis in the field: Chemical Engineering Abstract In this project, an attempt was made to take a small step towards the synthesis of silicoaluminophosphate molecular sieve in nano dimensions and its use in fuel cells with methanol fuel. Therefore, in this way, nano silicoaluminophosphate was produced under optimal hydrothermal conditions. Next, XRD, FT-IR, SEM ...
Academic Dissertation for Master's Degree in: Organic Chemistry 1-1) Introduction Today, nanotechnology [1] is an attractive subject that has attracted the attention of scientists, industrialists and even ordinary people due to the special properties and practical potentials of these materials. Considering the wide applications of carbon nanotubes, the methods of mass production ...
Thesis for obtaining a master's degree in organic chemistry. Abstract: Title: Effective three-component synthesis of new 4-aryl-5-(tert-butylamino)-2-(1-methyl-1H-pyrrol-2-yl)furan-3-carbonitrile derivatives. In this research, a direct and efficient method for preparing new 4-aryl-5-aminofuran derivatives through a three-component one-pot reaction ...
Dissertation for receiving M.Sc degree) Major: Inorganic Chemistry Dissertation Abstract: We used Density Functional Theory (DFT) method at DFT/6-31G level to investigate the geometric structure, relative energies and electronic properties of possible protropic tautomers in Nexium, Protonix and Lamivudine. The structure and relative energies of tautomers in different solvents ...
Dissertation for Master's Degree (M.SC) Major: Chemistry and Essential Oil Technology Farsi Summary Introduction: Soil contamination with heavy metals is an important issue that these toxic elements can be transferred in the terrestrial ecosystem and have a potential risk to the quality of food and health, the environment. Soil pollution with heavy toxic metals has increased ...
Dissertation for Master's degree (M.Sc) Major: Organic Chemistry Abstract Carbon-carbon bond formation is very important in organic chemistry. One of the reactions that lead to the formation of this bond is the Novnagel condensation reaction. The products of this reaction have wide applications, including in the pharmaceutical, paint, polymer and other industries. . . are In ...
Dissertation for the degree of Doctor of General Medicine Abstract Introduction: Kidney stones have been known since ancient times. Bladder stones have been seen in the examination of Egyptian mummies from 7000 years ago. Urinary stones are the third most common disease of the urinary tract, and the evidence shows that the incidence of this disease has continuously increased in ...
Master's thesis in the field of mining chemistry Abstract: In this study, the effect of amide substitution on the surface of graphene oxide was studied. Two amines were chosen to change the contact surface and absorption rate. of a linear diamine such as ethylenediamine[1] and cyclic amine 6-aminouracil[2] with two different characteristics were evaluated. After the synthesis ...
Master's thesis in the field of chemistry, Analytical Chemistry, Abstract In this project, a molecular template polymer was prepared for the selective extraction of phenylmercury chloride. To prepare this polymer, methacrylic acid (active monomer), ethylene glycol dimethacrylate (cross-linking agent), 2,2-azobisisobutyronitrile (initiator), phenylmercury chloride (target ...
Dissertation for Master's Degree in Organic Chemistry. Summary of the research done in this thesis consists of two parts, the first part is the synthesis of the precursor of 4,5-dihydropyrrolo[1,2,3-hi]indole-1,2-dione (compound 1) and one-pot, three-component synthesis of new derivatives of spiro terecates in water-green solvent and in the presence of HMTA catalyst. The second ...
Dissertation to receive master's degree in organic chemistry Keywords: Farsi: Besparash, condensation, composite, nanocomposite, anchoring Nitrogen in bonding with metals can destroy them
Dissertation for Master's Degree in Organic Chemistry Abstract: The new works carried out in this thesis include the condensation reaction of arylglyoxals prepared during the oxidation of acetophenones related to selenium dioxide with 1,2-diaminobenzene, 2,3-diaminomalonitrile, 2,3-diaminopyridine and 4-nitro-1,2-diaminobenzene in order to prepare quinoxalines and the ...
Dissertation for Master's Degree in Organic Chemistry Abstract of the research done in this thesis consists of two parts, the first part includes the one-pot synthesis of new spiro compounds using 4,5,5-trimethyl 4,5-dihydropyrrolo{1,2,3-hi}indole 1,2-dione with aromatic amines and vectors. The second part includes the synthesis of new derivatives of spiro compounds using ...
Abstract This thesis deals with uncertainty estimation in robust control of robotic arms and presents new methods based on voltage control strategy for uncertainty estimation. The voltage control method is much simpler compared to the conventional torque control method, because it does not require a complex non-linear model of the robot. As a result, the volume of controller ...
Dissertation to receive a master's degree in the field of chemical engineering, thermokinetic orientation. Abstract With the increase in the use of fuel cells in the industry and as an on-site application, there is a need to develop production units on the site of hydrogen. In this research, a monolithic catalytic reformer in which autothermal reforming of methane takes place is ...
Master of Medical Biotechnology Abstract Background and Objective: Retinoblastoma is one of the most common intraocular tumors in children. Although there is progress in the treatment of retinoblastoma, the failure in treatment and mortality in developed countries is remarkable. The most important reason for this failure is drug resistance and its side effects. The aim of this ...
Abstract: Introduction: Diabetes or sugar disease is a metabolic disorder (fuel production) in the body. In this disease, the ability to produce insulin in the body is lost, or the body becomes resistant to insulin, and therefore the produced insulin cannot perform its normal function. There are two main types of diabetes. In type 1 diabetes, the destruction of beta cells in the ...
Master's Thesis in the field of Electrical Engineering-Communication System, abstract of the investigation of the methods of removing interference signals in the surveillance channel in passive radars based on DVB-T signal. In this thesis, the performance of adaptive methods in weakening the interference signals including the direct path signal and clutter and the degree of ...