Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 36 for “"Chemistry, Molecular."”.
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Coupled Molecular Dynamics and Finite Element Methods for the simulation of interacting particles and fields
… computational material science, computational chemistry, molecular biology and pharmacology. Under the locution Molecular Dynamics (MD) we can regroup a variety of approaches and numerical codes, whereas the commonalities are: 1) the atomistic (or nuclear) resolution (i.e. particles are atoms …
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A Policy Framework for Developing a National Nanotechnology Program
Molecular nanotechnology has matured in the last thirty-nine years from the germ of an idea by a Nobel Laureate physicist to a rapidly growing international research site with more than $1 billion dollars in annual investment. Although only recently accepted as "mainstream" by the R&D community, …
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The Dynamics of Gas-Surface Energy Transfer in Collisions of Diatomic Gases with Organic Surfaces
Understanding interfacial interactions at the molecular level is important for interpreting and predicting the dynamics and mechanisms of all chemistry processes. A thorough understanding of the interaction dynamics and energy transfer between gas molecules and surfaces is essential for the study …
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Nano chemistry : large molecular capsules and coordination networks based on self-assembly
… thesis focuses on the characterisation of supramolecular structures containing p-sulfonatocalix[ n]arenes (where n=4,5,6,8) with suitable guest molecules and lanthanide metal cations. The characterisation is based primarily on X-ray diffraction but high-resolution NMR techniques have also been …
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The Development of Assays for Detecting Proximal Phosphorylation and Covalent Modification of Proteins
… for several disciplines including medicinal chemistry, molecular recognition and chemical biology. Achieving success in bioassays represents important milestones in many pharmaceutical pipelines and disease diagnostics, and as such, must be designed and fine-tuned to produce meaningful, …
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Numerical Modelling of Sooting Laminar Diffusion Flames at Elevated Pressures and Microgravity
… of capturing complex processes such as detailed chemistry, molecular transport, radiation, and soot formation/destruction in laminar diffusion flames. The proposed algorithm represents the current state of the art in combustion modelling, making use of a second-order accurate finite-volume scheme …
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Dirbtinio intelekto panaudojimo tyrimas baltymų analizei /
… reviews the literature on carotenoids, quantum chemistry, molecular dynamics and artificial intelligence. Carotenoids in plants contribute to photosynthesis and protect plants from various reactive oxygen species. For humans, carotenoids are of great nutritional and medical importance, as these …
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Toughening of cyanate ester networks with reactive thermoplastic modifiers
… systematically varied with respect to back-bone molecular weight and chemistry. Hydroxyl or cyanato functional Bisphenol-A based amorphous poly(arylene ether)s have been successfully utilized to toughen the cyanate ester networks. Blends of reactive and non-reactive Bisphenol-A based amorphous …
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Transition path sampling in organometallic catalysis: Overcoming the rare event problem in ab initio molecular dynamics
… has become a widely-used tool in organometallic chemistry. This modelling is typically limited to identifying the minima and transition states on the potential energy surface (PES) of a reaction and calculating free energies using the harmonic approximation. Ab initio molecular dynamics (AIMD) is …
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Syntheses and characterization of copper(I) complexes for study of dynamic supramolecular ring-chain equilibria and application as photoredox catalysts
… non-covalent bonds is a key intellectual unit in chemistry. Molecular self-assembly (intermolecular self-assembly) is a spontaneous association of molecules in which molecules may form stable and structurally well-defined aggregates through non-covalent bonds under equilibrium conditions. This is …
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Evaluation of UNIFAC group interaction parameters usijng properties based on quantum mechanical calculations
… by using quantum mechanics and computational chemistry to compute atomic contributions to molecular properties and to intermolecular interactions. Rigorously defined properties available through AIM theory and new functional group definitions are used for the UNIFAC model to predict the …
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Cytometry of Reaction Rate Constant (Crrc): Optimization of the Technique and Development of a Novel Protocol to Assess Cell Population Heterogeneity Based on Aldh1a1 Activity in Vitro
Cytometry of Reaction Rate Constant (CRRC) is a novel analytical technique which aims to study cellular heterogeneity based on the activity of enzymatic reactions. In the past, CRRC was able to assess cellular heterogeneity in vitro by investigating the activity of ABC-transporter enzymes. However, …
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Simulation of the Interaction Between Striated Muscle UNC-45 and Transcription Factor GATA-4
<p> Striated Muscle UNC-45, also known as UNC-45b, is an important protein that acts as a chaperone for myosin in cardiac and skeletal muscles, binding to myosin at its C-terminal UCS domain and regulating its assembly into thick filaments and sarcomeric structures. The UCS domain contains a large …
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Studying the Structural Dynamics and Aptamer-Ligand Interactions in the Cocaine-Binding Aptamer through Fluorescence Spectroscopy
Since its first report in 1990, aptamers have been utilized in biosensor modeling technologies. One of the most important advantages of using aptamers is the structural flexibility and thermal stability of nucleic acids. These structural merits enable aptamers to be linked on solid surfaces, …
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Fluid-phase thermodynamics from molecular-level properties and interactions based in quantum theory
… of macroscopic fluid systems from quantum chemistry and statistical thermodynamics has been developed. This work extends the group-contribution concepts most utilized in chemical engineering. Computational chemistry software is used to define the geometries and electron density profiles of …
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Computational study on the selectivity of iron-containing hydroxylase
… P450BM3 variants was studied by combined molecular dynamics (MD) simulations and quantum mechanics/molecular mechanics (QM/MM) calculations. A distinct linear correlation was observed between the barriers of C-H bond activation and the distances between Fe=O oxo and the hydrogen atom to be …
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Assessing the role of soil chemoautotrophs in carbon cycling: An investigation into isotopically labelled soil microorganisms
… humic substances consist of cross-linked macromolecular structures forming a distinct class of compounds. However, it was recently concluded by members of my research group that the vast majority of humic material in soils, are a complex mixture of microbial/plant biopolymers and degradation …
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Expanding the Scope of T3 DNA Ligase-Catalyzed Oligonucleotide Polymerizations (T3-LOOPER)
Antibodies are currently the gold standard in the field of therapeutics but are quite costly and chemically unstable. Nucleic acid polymers can mimic antibody therapeutics but are more cost effective to produce, can reversibly denature, and have a high synthesis reproducibility. These polymers are …
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Replacing Sp2 Hybridized Carbon Centers with Phosphorus
The striking parallels between the chemistry of molecular carbon and phosphorus compounds has fascinated chemists for decades and has even led to phosphorus being coined “the Carbon Copy.” A guiding tenet in organic chemistry is that carbon can be bonded to a maximum of four other atoms to satisfy …
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