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Full-Text Articles in Physical Sciences and Mathematics
1. Dft-Guided Discovery Of Hybrid Catalysts For C-C Bond Formation; 2. Synthesis Of A Reported Pdi Inhibitor, Eric Greve
1. Dft-Guided Discovery Of Hybrid Catalysts For C-C Bond Formation; 2. Synthesis Of A Reported Pdi Inhibitor, Eric Greve
Dissertations (1934 -)
1. Dual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of unactivated aldehydes/ketones to alkenes/alkynes. Density Functional Theory (DFT) ground state calculations on putative catalytic intermediates for alkyne versus organocatalyst complexation to the -acid, and also the key carbon-carbon bond formation were used to prioritize ligand/organocatalyst combinations. Our calculations suggested that PyBOX-Pt(II) catalysts for alkene/alkyne activation could be combined …
Hybrid Metal/Covalent Organic Frameworks For Solar Fuel Conversion, Sizhuo Yang
Hybrid Metal/Covalent Organic Frameworks For Solar Fuel Conversion, Sizhuo Yang
Dissertations (1934 -)
Due to the harsh environment issues such as air pollution and global warming and global energy crisis raised by using fossil fuels, it is urgent to find an alternative sustainable energy source. How to utilize solar energy-the most clean and abundant energy source on earth is challenging. Convert solar energy to clean fuel energy like H2 or hydrocarbons is ideal energy conversion strategy. Thus, design new materials for hydrogen generation or CO2 reduction have attract researcher’s attention.The present study focuses on two types of materials of interest, the first of which is Metal Organic Frameworks (MOFs), including enhancing the …
Machine Learning And Data Mining-Based Methods To Estimate Parity Status And Age Of Wild Mosquito Vectors Of Infectious Diseases From Near-Infrared Spectra, Masabho Peter Milali
Machine Learning And Data Mining-Based Methods To Estimate Parity Status And Age Of Wild Mosquito Vectors Of Infectious Diseases From Near-Infrared Spectra, Masabho Peter Milali
Dissertations (1934 -)
Previous studies show that a trained partial least square regresser [sic] (PLSR) from near-infrared spectra classify laboratory and semi-field raised mosquitoes into less than or ≥ to seven days old with an average accuracy of 80%. This dissertation demonstrates that training models on near-infrared spectra (NIRS) using artificial neural network (ANN) as an architecture yields models with higher accuracies than training models using partial least squares (PLS) as an architecture. In addition, irrespective of the model architecture used, direct training of a binary classifier scores higher accuracy than training a regresser and interpreting it as a binary classifier. Furthermore, for …
Dependable And Scalable Public Ledger For Policy Compliance, A Blockchain Based Approach, Zhou Wu
Dependable And Scalable Public Ledger For Policy Compliance, A Blockchain Based Approach, Zhou Wu
Dissertations (1934 -)
Policies and regulations, such as the European Union General Data Protection Regulation (EU GDPR), have been enforced to protect personal data from abuse during storage and processing. We design and implement a prototype scheme that could 1) provide a public ledger of policy compliance to help the public make informative decisions when choosing data services; 2) provide support to the organizations for identifying violations and improve their ability of compliance. Honest organizations could then benefit from their positive records on the public ledger. To address the scalability problem inherent in the Blockchain-based systems, we develop algorithms and leverage state channels …
Theoretical And Experimental Investigation Of Non-Covalent Interactions In S-Nitrosothiols And Thio-Carboxylic Acids, Niloufar Hendinejad
Theoretical And Experimental Investigation Of Non-Covalent Interactions In S-Nitrosothiols And Thio-Carboxylic Acids, Niloufar Hendinejad
Dissertations (1934 -)
S-Nitrosothiols (RSNOs) are ubiquitous biomolecules whose chemistry is tightly controlled in unknown. In this work, we demonstrate, using high-level ab initio and DFT calculations, the ability of RSNOs to participate in intermolecular interactions with electron pair donors/Lewis bases (LBs) via a σ-hole, a region of positive electrostatic potential on the molecular surface at the extension of the N–S bond. Analysis of the nature of the intermolecular interactions in σ-hole bound RSNO-LB complexes shows the dominant role of electrostatic and dispersion interactions. Importantly, σ-hole binding is able to modulate the properties of RSNOs by changing the balance between two chemically opposite …