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Full-Text Articles in Physical Sciences and Mathematics
Computational Quantum Chemistry Studies Of The Stabilities Of Radical Adducts Formed During The Oxidation Of Melatonin Derivatives, James Horne
Electronic Theses and Dissertations
Melatonin is a natural antioxidant that has been investigated for properties as a potential spin trap to identify short-lived free radicals. Computational quantum chemistry studies have been performed for the oxidation of melatonin to N1-acetyl-N2-formyl-5-methoxykynuramine. This research focused on modification of melatonin into derivatives and analyzing the change in total molecular energy from melatonin to its oxidation product, as well as the corresponding derivatives. Each of the molecular geometries were optimized at the DFT/B3LYP/6-31G(d), DFT/B3LYP/cc-pVXZ (X = D, T), HF/6-31G(d), HF/cc-PVXZ (X = D, T), MP2/6-31G(d), and MP2/cc-PVXZ (X = D, T) levels of theory. …
Identification Of Selected Persistent Organic Pollutants In Agricultural Land By Carbon Nitride (C3n5) Based Nano Sensors, Puspamitra Panigrahi, P. S. Anuroop, Hoonkyung Lee, Hyeonhu Bae, Thanayut Kaewmaraya, Ravindra Pandey, Tanveer Hussain, Akshaya Panigrahi
Identification Of Selected Persistent Organic Pollutants In Agricultural Land By Carbon Nitride (C3n5) Based Nano Sensors, Puspamitra Panigrahi, P. S. Anuroop, Hoonkyung Lee, Hyeonhu Bae, Thanayut Kaewmaraya, Ravindra Pandey, Tanveer Hussain, Akshaya Panigrahi
Michigan Tech Publications, Part 2
Efficient detection of selected persistent organic pollutants (POPs) is extremely important for the safety of humans and for the moderation of agriculture. This calls for the design of versatile nanosensors capable of sensing toxic POPs with high sensitivity and selectivity. Inspired by this, the sensing characteristics of carbon nitride (C3N5) monolayers toward selected POPs are reported, such as Dichlorodiphenyltrichloroethane (DDT), Methoxychlor (DMDT), Fenthion (FT), Fenitrothion (FNT), and Rennol (RL), employing density functional theory calculations. Analysis of results predicts adsorption energies of −0.93, −1.55, −1.44, −0.98, and −1.15 eV for DDT, DMDT, FT, FNT, and RM, respectively, on C3N5 monolayers. Significant …
Theoretical Analysis Of Oled Performances Of Some Aromatic Nitrogen-Containing Ligands, Mustafa Eli̇k
Theoretical Analysis Of Oled Performances Of Some Aromatic Nitrogen-Containing Ligands, Mustafa Eli̇k
Turkish Journal of Chemistry
It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) and hole transfer material (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, in the present work, the OLED performances of some cyclic aromatic structures such as 4,4'azopyridine [AZPY], 4,4'-bipyridine [BIPY], 1,2-bis[4'-(4-methylphenyl)2,2':6'2' '-terpyridin6-yl]ethyne (BISTERPY), 5,5'-diamino-2,2'-bipyridine (DABP), dipyrido[3,2-a:2',3'c]phenazine (DPP), 4,7-phenanthroline (PHEN) including nitrogen atom have been theoretically analyzed. It is important to note that B3LYP/6-31G(d) and B3LYP/TZP levels of the theory were taken into account for the calculations about monomeric and dimeric structures, respectively. Additionally, the …
Dataset Of Optical And Electronic Properties For Mos Browzine Journal Cover 2-Graphene Vertical Heterostructures And Mos2-Graphene-Au Heterointerfaces, Sanju Gupta, Panagiota Pimenidou, Miguel Garcia, Shivanshi Das, Nicholas Dimakis
Dataset Of Optical And Electronic Properties For Mos Browzine Journal Cover 2-Graphene Vertical Heterostructures And Mos2-Graphene-Au Heterointerfaces, Sanju Gupta, Panagiota Pimenidou, Miguel Garcia, Shivanshi Das, Nicholas Dimakis
Physics and Astronomy Faculty Publications and Presentations
The computational and experimental data presented in this paper refer to the research article "First-Principles Calculations Integrated with Experimental Optical and Electronic Properties for MoS2-graphene Heterostructures and MoS2-graphene-Au Heterointerfaces". The computational data includes structural information, electronic and optical properties, and data to calculate the work functions for various molybdenum disulfide and graphene heterostructures and their heterointerfaces with gold. The optical properties calculations include the frequency-dependent dielectric function, the refractive index, the reflectivity, the extinction coefficient, and the energy loss function. These properties were calculated using the independent particle approximation (IPA). As for the experimental optoelectronic properties, we measured photoluminescence spectra …
Atomistic Assessment Of Drug-Phospholipid Interactions Consequent To Cancer Treatment: A Study Of Anthracycline Cardiotoxicity, Yara Elsayed Ahmed
Atomistic Assessment Of Drug-Phospholipid Interactions Consequent To Cancer Treatment: A Study Of Anthracycline Cardiotoxicity, Yara Elsayed Ahmed
Theses and Dissertations
Despite being one of the most effective chemotherapeutic agents developed to date, Anthracyclines are notorious for their cardiotoxicity. Their clinical use is frequently limited both in dosage and in prescription due to the severe cardiac damage they cause. The mechanism of anthracycline-induced cardiotoxicity is not yet fully understood. However, it is hypothesized that interactions with the myocardial membrane play an important role in imparting cardiotoxicity. In this study, we use molecular dynamics simulations and density functional theory calculations to study the anthracycline drug molecules and the interactions that they have with the myocardial membrane. We construct a myocardial membrane model …
Role Of Defect Type In Optimizing Photoelectrochemical Hydrogen Production Catalysts, Mohamed Mahrous
Role Of Defect Type In Optimizing Photoelectrochemical Hydrogen Production Catalysts, Mohamed Mahrous
Theses and Dissertations
The search for new energy sources has become a global challenge due to the increasing demand for energy and the negative impact of traditional energy sources on the environment. The photoelectrochemical water splitting has emerged as a promising alternative source for producing hydrogen, which can be used as a clean fuel. However, it is necessary to tailor the properties of the light-active material that will be used to absorb sunlight and split water. This research project aimed at providing detailed insights into the effect of varying the type and concentration of defects on the optical and electronic properties of diamond …
Advances In Structure Elucidation Of Small Molecules And Peptides By Nuclear Magnetic Resonance Spectroscopy And Mass Spectrometry, Ryan D. Cohen
Advances In Structure Elucidation Of Small Molecules And Peptides By Nuclear Magnetic Resonance Spectroscopy And Mass Spectrometry, Ryan D. Cohen
Seton Hall University Dissertations and Theses (ETDs)
This dissertation reports on improvements in nuclear magnetic resonance (NMR) and mass spectrometry (MS) structure determination methods of organic compounds, with particular focus on challenging cyclic peptides. A recent and important innovation in NMR spectroscopy is the combination of theoretical property predictions, such as chemical shifts, using density functional theory (DFT) to aid in challenging NMR structure assignments, such as determination of regio- and stereo-configurations. In the first part of this thesis, a comprehensive benchmark study of DFT chemical shift prediction methods was performed using experimental NMR data collected from 50 well curated compounds, which was referred to as the …
Quantum Mechanical Studies Of Water Splitting Reaction With (Zno)3 Nanoclusters As Catalysts, Duwage C. Perera
Quantum Mechanical Studies Of Water Splitting Reaction With (Zno)3 Nanoclusters As Catalysts, Duwage C. Perera
Electronic Theses and Dissertations
With the current energy crisis, H2 production through the water-splitting reaction has drawn attention recently. In this thesis, I studied the structural (geometry) and electronic properties (vertical detachment energy and electron affinity) of ZnO monomers and dimers using density functional theory. ZnO is a metal oxide with a 3.37 eV band gap and can be a commercially cheaper photocatalyst in hydrogen (H2) production. The B3LYP/DGDZVP2 pair was selected after investigating different pairs of exchange functionals and basis sets to study the hydration, hydrolysis, and water-splitting reaction. The singlet-triplet energy gaps of small (ZnO)n clusters (n=1-6) of …