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Chemistry in silico: Organic Reactions, Ionic Liquids, Tautomerization
(2013-04-22)
Computational chemistry is a collection of methods that seek to interpret and predict chemical phenomena. In this work, three distinct areas of chemistry are investigated: (1) the reactive pathways of UVA irradiated ...
Gene Duplication and Fusion: Strategy for Active Site Control and Starting Point for New Catalysts
(2012-12-10)
Catalase–peroxidases (KatGs) have two peroxidase-like domains. The N-terminal domain contains the heme-dependent, bifunctional active site. Though the C-terminal domain lacks the ability to bind heme or directly catalyze ...
Elucidation of Cyclophilin Inhibition through Free Energy Perturbation Simulations and the Development of Custom Ionic Liquid Force Fields
(2011-07-27)
Cyclophilins (Cyp) are a family of cellular enzymes possessing peptidyl-prolyl isomerase activity which catalyze the cis-trans interconversion of proline-containing peptide bonds. The two most abundant family members, CypA ...
8-Alkyl Adenines and Their Nucleoside Derivatives
(2011-07-28)
S-adenosylhomocysteine hydrolase has become an important target in the design of antiviral drugs. It is the only known enzyme in eukaryotes that is responsible for the catabolism of S-adenosylhomocysteine into adenosine ...
Redox Reactions in Polymeric Systems
(2011-05-06)
Reduction-Oxidization (redox) reactions performed in polymeric environments resulted in the reversible formation of stable silver nanoparticle and two reductive radicals. The reversible formation of stable silver nanoparticles ...
Mechanisms and Kinetics of Proton-Coupled Electron-Transfer Oxidation of Phenols
(2011-11-28)
The kinetics of the aqueous oxidation of phenol by a deficiency of [IrCl6]2– has been investigated. The reaction initially produces [IrCl6]3– and phenoxyl radicals. The inhibition caused by [IrCl6]3– can be prevented by ...
Metal Complexation and Extraction Studies of bis-dithiophosphinite Ligands
(2011-12-06)
Five bis(dithiophosphonite) ligands OR1a-OR3b were synthesized using Lawesson’s Reagent and analogs of Lawesson’s Reagent. Two of the ligands OR2a and OR3a, were used in extraction studies with uranyl nitrate. UV-Vis ...
Computational Investigation of Condensed Phase Properties of Ionic Systems
(2012-04-17)
Four computational studies have been performed with various computational techniques including density functional theory, post-HF theory, and implicit solvation modeling to investigate the dehydrogenation mechanism of ...
Molecular Photovoltaic Systems Based on Phospholipids/Alkanethiol Hybrid Bilayer Membranes: Photocurrent Generation and Modulation
(2012-07-23)
Biological membranes offer an ideal place to assemble necessary components for plant
photosynthesis in nature and suggest new strategies to build artificial photosynthetic systems by
using lipid bilayers. In this ...
Platinum nanoparticle-polyoxometalate based bimetallic catalyst for proton exchange membrane fuel cell and bipolar electrodeposition based combinatorial material library applied in sensors and energy systems
(2012-05-01)
The first part of chapter 1 summarizes the reports on the improved oxygen reduction reaction (ORR) kinetics on Pt-bimetallic catalysts used in proton exchange membrane fuel cell (PEMFC). An account on the significance of ...