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Detection Of Mercury Through Surface Plasmon Resonance Of Immobilized Gold Nanorods, Khang Trieu
Detection Of Mercury Through Surface Plasmon Resonance Of Immobilized Gold Nanorods, Khang Trieu
Electronic Theses and Dissertations
Mercury is a known environmental pollutant that can damage the brain, heart, kidney and lungs upon exposure. Emissions from fossil fuel plants can release mercury into the air, where it can settle into the water supply and be exposed to human and aquatic life. The use of gold nanorods functionalized on solid substrates as a mercury sensor in tap water samples is investigated herein. The functionalization of the substrates involves the physical immobilization of the nanorods onto the solid surface through the use of (3-mercaptopropyl)trimethoxysilane (MPTMS). The immobilization of the nanorods drastically increases their stability, allowing for use in complicated …
Methodological Improvements In The Mrna Profiling Assays For Incorporation Into Dna Casework Workflows, Paris Volk
Methodological Improvements In The Mrna Profiling Assays For Incorporation Into Dna Casework Workflows, Paris Volk
Electronic Theses and Dissertations
Currently, DNA profiling is the gold standard to identify an individual. However, determining body fluid origin is important in criminal investigations, offering additional information surrounding the circumstances of a crime. However, crime labs can only definitively identify blood and semen and presumptively saliva using techniques that consume time and sample and do not simultaneously identify all forensically relevant body fluids. This causes many crime labs to want to bypass body fluid identification altogether. Therefore, advances into more definitive molecular-based body fluid methods are necessary. One such technique is mRNA profiling because it provides a highly sensitive and specific approach to …
Synthetic Design And Characterization Of Polycyclic Aromatic Compounds In Molecular And Extended System, Gavin Pour
Synthetic Design And Characterization Of Polycyclic Aromatic Compounds In Molecular And Extended System, Gavin Pour
Electronic Theses and Dissertations
The work presented herein focuses on the synthesis and characterization of polycyclic aromatic compounds for a wide variety of toxicological, analytical, and electronic applications. First, the modular synthesis of 12 dibenzo- and naphtho- fluoranthene polycyclic aromatic hydrocarbons (PAHs) via a Pd-catalyzed five-membered ring closing procedure is discussed. By understanding the various modes through which the Pd migrates during transformation, structural rearrangements were bypassed, obtaining regioselectivity through various redesigns in the synthetic route. Each compound in the serious was rigorously characterized via 1D/2D NMR, absorption and emission spectroscopy as well as cyclic voltammetry, which shows vast differences due to small structural …
Engineering Noble-Metal Nanostructures For Biosensing Applications, Haihang Ye
Engineering Noble-Metal Nanostructures For Biosensing Applications, Haihang Ye
Electronic Theses and Dissertations
The ability to engineer noble-metal nanostructures (NMNSs) in a controllable manner and to understand the structure-dependent properties greatly boost our knowledge in rational design of biosensing technologies. In particular, as a type of highly efficient peroxidase mimics, NMNSs hold promising potential to break through the bottleneck of conventional enzyme-based in vitro diagnostics. During the time of my Ph.D. study, I have successfully: 1) directed a two-step method involving seed-mediated growth and chemical etching for the synthesis of Ru nanoframes (RuNFs) with face-centered cubic crystal phase and enhanced catalytic activities; 2) demonstrated, for the first time, the inherent peroxidase-like activity of …
Novel Fuel-Producing Fungi And Methodologies For Increasing Fuel Production, Yuemin Wang Kovaleff
Novel Fuel-Producing Fungi And Methodologies For Increasing Fuel Production, Yuemin Wang Kovaleff
Electronic Theses and Dissertations
An endophytic fungus Hypoxylon sp. (BS15) has recently been isolated and found to produce volatile organic compounds (VOCs) that have potential relevance as hydrocarbon fuels. In the work described here, the traditional refined carbohydrate (e.g., sucrose) diet source was replaced by simple sugars produced using a solvent free green chemistry mechanocatalytic method involving ball milling in the solid. BS15 is able to grow on this degraded cellulose as well as the more traditional potato dextrose broth. The volatile compounds produced from both media were largely the same. Unfortunately, it is observed that long term in vitro growth of BS15 results …
Chemistry And Structure Of Ru/Sio2 And Ru/Al2o3 Interfaces, Sameer Ezzat
Chemistry And Structure Of Ru/Sio2 And Ru/Al2o3 Interfaces, Sameer Ezzat
Electronic Theses and Dissertations
The resistivity size effect in nanoscale metals is of both scientific and technological interest, the latter due to its importance to interconnects between transistors in integrated circuits. In this work we report the variation of resistivity associated with surface scattering of ex-situ annealed single crystal Ru thin films grown on sapphire substrates by sputter deposition. A set of samples were overcoated with dielectric and subjected to a variety of reducing and oxidizing anneals. The changes in the chemistry and structure of the dielectric interface induced by the anneals, as determined by x-ray reflectivity and x-ray photoelectron spectroscopy measurements, are related …
The Schrödinger Equation With Coulomb Potential Admits No Exact Solutions, Ilia Toli
The Schrödinger Equation With Coulomb Potential Admits No Exact Solutions, Ilia Toli
Electronic Theses and Dissertations
We prove that the Schrödinger equation with the electrostatic potential energy expressed by the Coulomb potential does not admit exact solutions for three or more bodies. It follows that the exact solutions proposed by Fock [1–3] are flawed. The Coulomb potential is the problem. Based on the classical (non-quantum) principle of superposition, the Coulomb potential of a system of many particles is assumed to be the sum of all the pairwise Coulomb potentials. We prove that this is not accurate. The Coulomb potential being a hyperbolic (not linear) function, the superposition principle does not apply. The Schrödinger equation as studied …
Remediation Of Chlorinated Alkanes By Zero Valent Iron With Vitamin B12 And Utilization Of A Modified Gradual Release Of Responsibility Model In A Large Enrollment Chemistry Course, Nicole Lapeyrouse
Electronic Theses and Dissertations
The following dissertation looks at addressing environmental contaminants in the environment and the integration of an active learning style in an introductory chemistry course. It begins with addressing the concern for chlorinated propanes and ethane in the environment and the importance of looking into environmental remediation applications. This research looks at incorporating vitamin B12 as an environmentally friendly catalyst in the presence of zero valent iron for the reduction of chlorinated propanes and ethane. Chapter 2 presents the analytical methods and conditions in which samples were run. The results from these experiments are discussed in length in Chapter 3. Our …
Improved System For Fabrication And Characterization Of Nanophotonic Devices By Multi-Photon Lithography, Rashi Sharma
Improved System For Fabrication And Characterization Of Nanophotonic Devices By Multi-Photon Lithography, Rashi Sharma
Electronic Theses and Dissertations
A new system for multi-photon lithography (MPL) was developed and used to fabricate three-dimensional (3D) structures with higher aspect ratio, better resolution, improved fidelity, and reduced structural distortion relative to a conventional implementation of MPL. A set of curved waveguides (Rbend = 19 μm, and 38 μm) and straight waveguides (length = 50 μm, Rbend = ∞) were fabricated in an epoxide photopolymer and optically characterized using light having a wavelength in vacuum of λ0 = 2.94 μm. The optical performance of the waveguides was compared to novel spatially-variant photonic crystals (SVPCs) previously studied in the group. The waveguides were …
Thermo- And Zero-Valent Iron-Activated Persulfate Oxidation Of 3,5,6-Trichloro-2-Pyridinol In An Aquatic System, Roaa Mogharbel
Thermo- And Zero-Valent Iron-Activated Persulfate Oxidation Of 3,5,6-Trichloro-2-Pyridinol In An Aquatic System, Roaa Mogharbel
Electronic Theses and Dissertations
The compound 3,5,6-trichloro-2-pyridinol (TCPy), a metabolite of the broad-spectrum organophosphorous insecticide chlorpyrifos, is both more persistent and more water soluble than its parent compound. This difference, which allows TCPy to more readily leach into surface water and groundwater, has led to widespread contamination of TCPy in soils and aquatic environments. In this study, the degradation of TCPy by sulfate radicals was evaluated using zero valent ironactivated persulfate systems and heat activated persulfate system in aqueous media. Response surface methodology coupled with Box-Behnken design was applied in these studies to evaluate the effects of the independent variables on the mineralization of …
Tumor-Targeted Conjugated Polymer Nanoparticles With Encapsulated Iron And Its Biomedical Application For In Vitro Killing Of Melanoma Cell Lines Through Ferroptosis Assisted Chemodynamic Therapy (Cdt), Khalaf Jasim
Electronic Theses and Dissertations
Melanoma represents one of the most aggressive and lethal forms of skin cancer, with annually rising incidences throughout the world. Although chemotherapy modalities remain the mainstay of treatment, the therapeutic potential of chemotherapy typically is hampered by multidrug resistance (MDR) and nonspecific drug distribution that causes side-effects. To surmount such limitations, novel nanoformulations of low band-gap poly ({4,8-bis [(2-ethylhexyl) oxy] benzo [1,2-b:4,5-b?] dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl) carbonyl] thieno [3,4-b] thiophenediyl}) (PTB7) and poly [2,1,3-benzothiadiazole- 4,7- diyl [4,4-bis (2-ethylhexyl)- 4H-cyclopenta [2,1-b:3,4-b'] dithiophene-2,6-diyl]] (PCPDTBT) were fabricated by a reprecipitation method. These conjugated polymer nanoparticles were functionalized with the polypeptide endothelin-3 (EDN3-CPNPs) to target melanoma. The …
Magnesium-Based Treatment For The Degradation Of Octachlorodibenzofuran And Trinitrotoluene, Amal Mogharbel
Magnesium-Based Treatment For The Degradation Of Octachlorodibenzofuran And Trinitrotoluene, Amal Mogharbel
Electronic Theses and Dissertations
The aim of the present research is to investigate the efficacy of using ball-milled zero-valent magnesium (ZVMg) with and without activated carbon (AC) for the dechlorination of polychlorinated dibenzofurans. Three different solvent systems are presented here which are ethanol, ethanol/ethyl lactate (90:10), and 2-butoxyethanol. These solvents in combination with ZVMg with and without activated carbon were tested towards the degradation of octachlorodibenzofuran (OCDF, the most highly chlorinated PCDF congener). All the tested systems were very powerful and reductively dechlorinated OCDF to less chlorinated congeners. However, the system of ball-milled ZVMg and ethanol was the only system which converted OCDF and …
A Complete Approach To Predict Biodistribution Of Nanomaterials Within Animal Species From In-Vitro Data, Edward Price
A Complete Approach To Predict Biodistribution Of Nanomaterials Within Animal Species From In-Vitro Data, Edward Price
Electronic Theses and Dissertations
Smart drug-design for antibody and nanomaterial-based therapies allows for optimization of drug efficacy and more efficient early-stage pre-clinical trials. The ideal drug must display maximum efficacy at target tissue sites, but to track and predict distribution to these sites, one must have a mechanistic understanding of the kinetics involved with the individual cells of the tissue itself. This process can be tracked through biological simulations coupled with in-vitro approaches, which result in a rapid and efficient in-depth understanding of drug transport within tissue vasculature and cellular environment. As a result, it becomes possible to predict drug biodistribution within live animal …
Chemometric Applications In Fire Debris Analysis: Likelihood Ratios From Naive Bayes And Frequency Of Component And Pyrolysis Product Occurrence, Anuradha Akmeemana
Chemometric Applications In Fire Debris Analysis: Likelihood Ratios From Naive Bayes And Frequency Of Component And Pyrolysis Product Occurrence, Anuradha Akmeemana
Electronic Theses and Dissertations
One of the major challenges in fire investigation is the determination of the cause of fire. The fire can be accidental or intentional. The determination of ignitable liquid residue (ILR) from fire debris helps the process and this process is called fire debris analysis in forensic science. This is one of the most complex areas in the field of forensics because of the evaporation of the ILR from the debris and the interference of the substrate matrix with the ILR if present. In the present, the final decisions in fire debris analysis are based on categorical statements and it only …
Metastable-State Photoacids: Synthesis, Properties, And Applications, Parth Patel
Metastable-State Photoacids: Synthesis, Properties, And Applications, Parth Patel
Electronic Theses and Dissertations
Reversible photochromic compounds have the ability to reversibly change its color when it absorbs photons of a particular wavelength. This process of color change is a consequence of structural changes within the compound, such as cis-trans photo-isomerization. Some examples of photochromic compounds are spiropyrans, spirooxazines, diarylethenes and azobenzenes. These compounds have been extensively studied for decades, and are used in various applications such as biomedicine, chemical sensors and harvesting solar energy. However, majority of photochromic compounds are initially activated by ultraviolet (UV) light. The use of UV light is harmful for biological applications and photo-degrade the compound over repeated use. …
The Characterization Of Condom Lubricants And Personal Hygiene Products Using Dart-Tofms And Gc- Ms And The Investigation Of Gold Nanoparticle Behavior In Water And The Interaction With Blood Serum Proteins, Yasmine Moustafa
Electronic Theses and Dissertations
This dissertation is divided into two independent research projects. First, condom lubricants, sexual lubricants, and personal hygiene products (PHPs) were studied using direct analysis in real time-time-of-flight-mass spectrometry (DART-TOFMS) and gas chromatography-mass spectrometry (GC-MS). The purpose addressed the concern of perpetrators resorting to new tactics, i.e. using condoms to remove seminal fluid that could provide a DNA link to a suspect, leading to the need of the consideration of condom lubricants as pieces of sexual assault evidence. Due to condom lubricants having a chemical composition resembling PHPs, the investigation of both sample groups was analyzed to prevent false positives. Although …
The Evaluation Of Classifier Performance On The Forensic Analysis Of Fire Debris And The Expansion Of The Substrate Database, Alyssa Allen
The Evaluation Of Classifier Performance On The Forensic Analysis Of Fire Debris And The Expansion Of The Substrate Database, Alyssa Allen
Electronic Theses and Dissertations
The current protocols in fire debris analysis rely on ignitable liquid pattern recognition and the identification of target compounds. These practices allow fire debris analysts to determine whether a sample contains or is absent of ignitable liquid residue and to classify that type of ignitable liquid based upon subjective thresholds. A statistical approach using computationally mixed datasets was devised in this research to generate an objective approach to the classification of fire debris samples and to determine error rates. Quadratic, linear, and partial least squares linear discriminant analysis (QDA, LDA, and PLS-DA) models were developed and evaluated to determine the …
Advancements In Liquid Chromatography For The Determination Of Polycyclic Aromatic Compounds In Environmental Samples, Hugh Hayes
Electronic Theses and Dissertations
The purpose of this dissertation is to provide a new and improved analytical methodology for the analysis of polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic sulfur heterocycles (PASHs) in environmental samples. Hundreds of PAHs and PASHs are present in the environment and have great toxicological importance and the chemical determination of these components is a priority. The complete normal-phase liquid chromatography (NPLC) retention behavior has been explored for these compounds. Retention indices were determined for 124 PAHs, 62 methyl-PAHs (MePAHs), 67 PASHs, and 80 alkyl-PASHs on an aminopropyl (NH2) stationary phase which represents the most comprehensive study of polycyclic aromatic …
Polyelectrolyte Complexes Based On Poly(Acrylic Acid): Mechanics And Applications, Xiaoyan Lu
Polyelectrolyte Complexes Based On Poly(Acrylic Acid): Mechanics And Applications, Xiaoyan Lu
Electronic Theses and Dissertations
Poly(acrylic acid) (PAA) is a weak polyelectrolyte presenting negative charge at basic condition when the carboxylic group loses a proton. These carboxylate group can interact with polycations and metal ions to form stable polyelectrolyte complexes (PECs), leading to tunable properties and multifunctional nanoscale structures through chemical reactions. This research focuses on nanofiber and nanoparticle fabricated by PAA-based PECs. We demonstrated the effect of ferric ion concentration on the mechanical properties of PAA-based single naonofiber by using dark field microscopy imaging and persistence length analysis. The application of PAA-based nanofiber mats loaded with MnO2 for supercapacitors was also explored. As a …
Integration Of Fundamental Research And Cer: The Role Of Authenticity In Developing Views On The Nature Of Teaching, Learning, And Doing Science, Julie Donnelly
Integration Of Fundamental Research And Cer: The Role Of Authenticity In Developing Views On The Nature Of Teaching, Learning, And Doing Science, Julie Donnelly
Electronic Theses and Dissertations
This dissertation is an integration of fundamental research and chemical education. It begins with two nonlinear spectroscopic studies of compounds important to the study of brain chemistry. In Chapter 2, we present a novel method using quantum mechanics for modelling ligand docking and the potential of nonlinear circular dichroism for elucidating the mechanism of cannabinoids docking to their receptor, a contribution to studies of varying psychological effects of cannabinoids. Considering existent challenges with measuring this phenomenon, in Chapter 3, we evaluate two-photon absorption properties of Thioflavin T (ThT) in varying glycerol/water content solutions and discuss the enhancement of nonlinear absorption …
Light Scattering Property Of Gold Nanoparticles With Applications To Biomolecule Detection And Analysis, Tianyu Zheng
Light Scattering Property Of Gold Nanoparticles With Applications To Biomolecule Detection And Analysis, Tianyu Zheng
Electronic Theses and Dissertations
Gold nanoparticles (AuNPs) have unique optical and chemical properties. Dynamic light scattering (DLS) is an analytical tool used routinely for nanoparticle size measurement. The combined use of AuNPs and DLS has led to a novel analytical assay technology called D2Dx (from diameter to diagnostics). Herein, my dissertation highlights the extended use of D2Dx for biomolecule detection and analysis. Under this general theme, Chapter 1 provides some background information of AuNPs, DLS, the principle of D2Dx technique and its potential applications. Chapter 2 summarizes a study on the effect of AuNP concentrations and laser power on the hydrodynamic size measurement of …
Split Aptameric Turn-On Fluorescence Sensor For Detection Of Sequence Specific Nucleic Acid At Ambient Temperature, Nanami Kikuchi
Split Aptameric Turn-On Fluorescence Sensor For Detection Of Sequence Specific Nucleic Acid At Ambient Temperature, Nanami Kikuchi
Electronic Theses and Dissertations
Nucleic acid amplification tests (NAATs) enable sensitive detection of low density infections that microscopy and rapid diagnostic test are not capable of detecting. They enable quantitative and qualitative nucleic acid detection, genotype analysis, and single nucleotide polymorphism (SNP) detection. Current state of the art molecular probes used with NAATs includes molecular beacon (MB), Taqman and its variations. This work presents novel molecular probe designed from Spinach and Dapoxyl aptamers. The aptamers are split into two parts (split aptamer), allowing greater sensitivity and selectivity towards fully complementary nucleic acid analyte. The major advantage of split aptamer probe over state-of-the-art fluorescent probes …
Optical Properties Of Single Nanoparticles And Two-Dimensional Arrays Of Plasmonic Nanostructures, Yadong Zhou
Optical Properties Of Single Nanoparticles And Two-Dimensional Arrays Of Plasmonic Nanostructures, Yadong Zhou
Electronic Theses and Dissertations
The tunability of plasmonic properties of nanomaterials makes them promising in many applications such as molecular detection, spectroscopy techniques, solar energy materials, etc. In the thesis, we mainly focus on the interaction between light with single nanoparticles and two-dimensional plasmonic nanostructures using electrodynamic methods. The fundamental equations of electromagnetic theory: Maxwell's equations are revisited to solve the problems of light-matter interaction, particularly the interaction of light and noble nanomaterials, such as gold and silver. In Chapter 1, Stokes parameters that describe the polarization states of electromagnetic wave are presented. The scattering and absorption of a particle with an arbitrary shape …
Design, Synthesis, Stability, And Photocatalytic Studies Of Sustainable Metal-Organic Frameworks, Matthew Logan
Design, Synthesis, Stability, And Photocatalytic Studies Of Sustainable Metal-Organic Frameworks, Matthew Logan
Electronic Theses and Dissertations
The presented dissertation focuses on the design, synthesis, and characterization of metal-organic frameworks (MOFs) composed of earth-abundant elements the exhibit photoredox activity and studied their application as heterogeneous photocatalysts in organic synthesis and in solar-to-chemical energy conversion. In particular, the structure-property relationships of titanium-based MOFs relating the structure of the organic building unit and the photophysical and photochemical activity of the solid material is studied. The first novel family of seven MOFs isoreticular to MIL-125-NH2, includes functionalized with N-alkyl groups with increasing chain length (methyl to heptyl) and with varying connectivity (primary or secondary). The functionalized materials displayed reduced optical …
Nanoscale Characterization And Mechanism Of Electroless Deposition Of Silver Metal, Christopher Grabill
Nanoscale Characterization And Mechanism Of Electroless Deposition Of Silver Metal, Christopher Grabill
Electronic Theses and Dissertations
This dissertation is an investigation of the nanoscale characteristics and mechanism of electrolessly deposited silver metal seeded by gold nanoparticles. The process of growing seed-nanoparticles on a polymer surface was studied. Several bifunctional amines and organic reducing agents were used to explore how these chemical factors affect the size and distribution of gold nanoparticles formed at the interface. The nanoparticles were characterized by transmission electron microscopy (TEM) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). An electroless deposition (ED) bath developed by Danscher was selected to study electroless deposition of silver in detail. The chemical species in the bath …
Development And Characterization Of Solid-Contact Paper-Based And Micro Ion-Selective Electrodes For Environmental Analysis, Stephanie Armas
Development And Characterization Of Solid-Contact Paper-Based And Micro Ion-Selective Electrodes For Environmental Analysis, Stephanie Armas
Electronic Theses and Dissertations
Ion-selective electrodes (ISEs) have extensively been used for food analysis, as medical diagnostic tools, and for some environmental applications. However, ISEs are hindered by the need of a bulky reference electrode and the pre-conditioning step of the sensor, which can often be lengthy. This work will discuss how the direct addition of target analyte into the cocktail sensing membrane can circumvent the pre-conditioning step. Furthermore, the work is presented in an optimized ready-to-use single strip design, where the bulky glass reference electrode (RE) is no longer needed. The bulky RE was replaced by drop casting a simple two-component mixture consisting …
Quantitative Line Assignment In Optical Emission Spectroscopy, Jessica Chappell
Quantitative Line Assignment In Optical Emission Spectroscopy, Jessica Chappell
Electronic Theses and Dissertations
Quantitative elemental analysis using Optical Emission Spectroscopy (OES) starts with a high level of confidence in spectral line assignment from reference databases. Spectral interferences caused by instrumental and line broadening decrease the resolution of OES spectra creating uncertainty in the elemental profile of a sample for the first time. An approach has been developed to quantify spectral interferences for individual line assignment in OES. The algorithm calculates a statistical interference factor (SIF) that combines a physical understanding of plasma emission with a Bayesian analysis of the OES spectrum. It can be used on a single optical spectrum and still address …
Qualitative And Quantitative Elemental Composition Analysis Of The Surrounding Pollen Coating Via Icp-Ms, Brandy Voyer
Qualitative And Quantitative Elemental Composition Analysis Of The Surrounding Pollen Coating Via Icp-Ms, Brandy Voyer
Electronic Theses and Dissertations
Pollen evidence has proven to be a powerful forensic tool to trace a suspect or item to a victim or a crime scene. This is possible because it is microscopic, abundant in nature, resistant to degradation and decay; it presents dispersal patterns that can be used to generate a 'fingerprint' within specific areas, and has illustrated a unique morphology that can be used to classify species. While the pollen grain morphology has been extensively used to characterize the specific species, not much has been investigated as pertains to the coating that surrounds the pollen grain aside from it being categorized …
In Situ Treatment Systems For Remediation Of Polychlorinated Biphenyl-Contaminated Building Materials, Adibah Almutairi
In Situ Treatment Systems For Remediation Of Polychlorinated Biphenyl-Contaminated Building Materials, Adibah Almutairi
Electronic Theses and Dissertations
Polychlorinated Biphenyls (PCBs) are a family of synthetic organohalides comprising 209 congeners which were used historically as additives in paint and caulking materials over a span of many years. Even though the production of PCBs in the USA has been banned since the late 1970s, their former prevalence and widespread use means many structures are still coated with PCB-laden paints. In addition, the presence of PCBs in elastic sealants has resulted in transport of PCBs into concrete structures and has caused soil contamination around buildings. PCB-contaminated building materials have become a significant concern for the environment and building occupants due …
Catalyst Design And Mechanism Study With Computational Method For Small Molecule Activation, Muqiong Liu
Catalyst Design And Mechanism Study With Computational Method For Small Molecule Activation, Muqiong Liu
Electronic Theses and Dissertations
Computational chemistry is a branch of modern chemistry that utilizes the computers to solve chemical problems. The fundamental of computational chemistry is Schrödinger equation. To solve the equation, researchers developed many methods based on BornOppenheimer Approximation, such as Hartree-Fock method and DFT method, etc. Computational chemistry is now widely used on reaction mechanism study and new chemical designing. In the first project described in Chapter 3, we designed phosphine oxide modified Ag3, Au3 and Cu3 nanocluster catalysts with DFT method. We found that these catalysts were able to catalyze the activation of H2 by cleaving the H-H bond asymmetrically. The …