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Articles 1 - 6 of 6
Full-Text Articles in Computational Chemistry
Modeling Molten Lithium Carbonate As Pollutant Absorbing Agent, Lucian G. Forestieri
Modeling Molten Lithium Carbonate As Pollutant Absorbing Agent, Lucian G. Forestieri
Student Summer Scholars Manuscripts
Coal burning generates gaseous pollutants that are toxic to local environments and human health, namely hydrochloric acid and sulfur dioxide ( HCl and SO2). Current methods for capturing these pollutants are flue gas desulfurization, which utilize solid or water- dissolved carbonates. This method, however, is inefficient mainly due to the product salts blocking further reactions. Molten carbonates may be a more efficient alternative. Experimental work cannot observe these reaction mechanisms, and the small number of current computational models do not match experimental properties. This work aims to develop a computational model of gaseous HCl scattering off the surface …
Computational Qsar & Molecular Docking Of Anti- Inflammatory Asthma Drugs Against Human Serum Albumin: A Computational Approach Towards Drug Design & Drug Discovery, Sara Alkarimy
Theses and Dissertations
There is a growing need for medications to fight deep-rooted and new diseases because of their socioeconomic consequences, as evidenced by the COVID-19 epidemic which slowed down the economy and affected the social life of mankind globally. This work is a step among many other steps undertaken by research around the world in order to achieve this objective. Asthma is one of the diseases that causes the death of thousands of lives every year. This work aims at the development of novel anti-inflammatory asthma drugs where the quantum chemical descriptors of eleven anti-inflammatory asthma drugs including Ambroxol, Amoxicillin, Budesonide, Fluticasone, …
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 …
Investigation Of Ch4 Adsorption And Activation On Modified Metalloporphyrin Graphene Sheets, Brianna Haase
Investigation Of Ch4 Adsorption And Activation On Modified Metalloporphyrin Graphene Sheets, Brianna Haase
Masters Theses
Finding a good catalyst for C-H bond breaking is important due to the rise of natural gas and crude oil emissions. From 2000-2006, CH4 emission concentrations stabilized, but in 2007, it sharply started increasing again. For example, atmospheric CH4 levels were 1886.37 ppb in July 2021 but this rose to 1904.52 ppb in just one year. Precious metal catalysts, such as Ir systems, have been used for C-H bond breaking, but are not sustainability ideal as they are costly to produce and have a significant carbon footprint. Because of this, less expensive 3d metal catalysts have risen in investigative …
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Honors Theses
For benzvalyne, we have characterized the minima and transition states of the molecule using the B3LYP, MP2, and M06-2X methods and aug-cc-pVTZ basis set. This was done by calculating the energy of the molecule while rotating the alkyne bond contained within it. After the initial rotation, optimized parameters for the molecule are found. Following this, imaginary frequencies were attempted to be found at the local maximum produced by the graph of the Energy v. rotation angle. Should the negative frequencies be found, the energy of the molecule will be characterized by the CCSD (T) method and aug-cc-pVQZ basis sets. This …
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Honors Theses
The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …