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Articles 1 - 9 of 9
Full-Text Articles in Physics
Effect Of Self-Interaction Correction On Molecular Polarizabilities And Core Ionization Energies, Sharmin Akter
Effect Of Self-Interaction Correction On Molecular Polarizabilities And Core Ionization Energies, Sharmin Akter
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the most successful and popular computational Quantum Mechanical approaches to understanding materials. DFT allows the prediction of material properties from the electron density. Although in principle, density functional theory is exact, it, however, relies on approximate functional for exchange-correlation energy. Due to the approximate nature of the exchange-correlation functional, the self-Coulomb energy of the electrons is not exactly canceled out by the self-exchange, leading to the spurious self-interaction error (SIE). Due to this error, the potential shows incorrect behavior which leads to errors in calculated properties such as ionization energies, electron affinities, polarizabilities, …
Co2-Dependent Nanoscale Organization In Bulk And Interfacial Carbon Dioxide Capture Liquids Elucidated Using X-Ray Scattering, Daniel Eduardo Moran
Co2-Dependent Nanoscale Organization In Bulk And Interfacial Carbon Dioxide Capture Liquids Elucidated Using X-Ray Scattering, Daniel Eduardo Moran
Open Access Theses & Dissertations
The pressing need to control carbon dioxide emissions has propelled extensive research efforts employing a variety of approaches across the globe. In flue-gas recovery of CO2, the water-lean amine-based solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA), has shown exceptional performance. Recent studies show that 2-EEMPA exhibits intermediate-range order (IRO), beyond the first nearest neighbor length scale, consisting of tetrameric clusters. In view of the need to find solutions for direct air capture (DAC) of CO2, this system may represent a critical linkage in a DAC strategy, yet structural insights on EEMPA's behavior at solid surfaces are still lacking. To this end, we applied the …
Intercomparison Of Planetary Boundary Layer Over El Paso-Juarez Region Using Vaisala Ceilometers, Vianey Arvilla
Intercomparison Of Planetary Boundary Layer Over El Paso-Juarez Region Using Vaisala Ceilometers, Vianey Arvilla
Open Access Theses & Dissertations
Vaisala ceilometers (models CL 31 and Cl 51) were used to monitor and study the planetary boundary layer (PBL). There were four ceilometer stations that we connected to create the Paso del Norte ceilometer network. These stations are located at: UTEP, Socorro, Ivanhoe, and Juarez. This network has been automatized and its hourly averaged mean boundary layer height data is being downloaded into a computer accessible to TCEQ (Texas Commission on Environmental Quality) and to the public. In this study, data from each ceilometer was used to produce scatter plots. These scatter plots were analyzed to obtain the PBL heights …
Viability Of Magnetic Nanoparticles For Magnetic Hyperthermia Cancer Therapy, Marcos Adrian Garcia
Viability Of Magnetic Nanoparticles For Magnetic Hyperthermia Cancer Therapy, Marcos Adrian Garcia
Open Access Theses & Dissertations
Over the last few decades magnetic nanoparticles have gained an extraordinary amount of attention in the science community. Their versatile use in many different research areas such as medicine, engineering and technology and many other areas has made them a popular subject. In this thesis, the synthesis of different systems of magnetic nanoparticles will be explored along with the potential use of the MNP's as viable candidates for Magnetic Hyperthermia Cancer Therapy. With values of over 200 emu/g for Iron-Silver magnetic nanoparticles with particle sizes ranging from 30-70nm and their heating properties under an AC magnetic field. As well of …
A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez
A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez
Open Access Theses & Dissertations
Radical ion pairs (RIPs) have been used to demonstrate quantum teleportation in molecular systems for applications in quantum information science. Covalent organic donor-acceptor (D-A) molecules can produce RIPs through photo-induced charge transfer and an additional radical (R) molecule makes quantum teleportation possible. We present the electronic structure and analyze charge transfer excited states of a recently studied [1] D-A-R molecular system using density functional theory. The distances between donor-acceptor and donor-radical are about 12.9 \AA $\,$ and 21.9 \AA, respectively. The excitation energies are calculated using the perturbative delta-SCF method and agree with other conventional excited-state methods and experimental reference …
Density Functional Theory Study Of Dopant Incorporation Into Gamma-Uo3, Nicholas James Wilson
Density Functional Theory Study Of Dopant Incorporation Into Gamma-Uo3, Nicholas James Wilson
Open Access Theses & Dissertations
Uranium trioxide (UO3) is a stable uranium oxide found throughout the nuclear fuel cycle. The γ-UO3 phase is of particular interest as the most stable at ambient conditions. As such, the γ-UO3 structure was selected for a theoretical investigation into the incorporation of metal dopants for nuclear intentional forensics applications. The two lattice types of this phase, tetragonal (I41/amd) and orthorhombic (Fddd), were investigated and found to be energetically identical, and as such the smaller tetragonal structure was selected for doping. Three transition metal dopants (Cr, Fe, and Ni) were incorporated into the structure interstitially and substitutionally at a total …
Analysis Of The Electrostatic Characteristics Of The Zika Virus Capsid Using Computational Methods, Cassandra Guadalupe Del Rio De Avila
Analysis Of The Electrostatic Characteristics Of The Zika Virus Capsid Using Computational Methods, Cassandra Guadalupe Del Rio De Avila
Open Access Theses & Dissertations
Zika virus (ZIKV) is a flavivirus that is usually transmitted through the bite of infected mosquitoes. This virus can cause a variety of neurological disorders, the most common being Guillain-Barré syndrome in adults. Moreover, it is of great concern in pregnant women, since can cause deformities in the brain and other organs of newborns.Studying the structural characteristics of the virus during its mature and infectious phase can provide crucial information on the mechanisms by which it enters and replicates within host cells, as well as its evolution, transmission, and interaction with other living organisms. The symmetric pattern present in the …
Development Of Multi-Configuration Methods On Density Functional Theory Orbitals And Application On The Study Of Dimers, Jose Gustavo Bravo Flores
Development Of Multi-Configuration Methods On Density Functional Theory Orbitals And Application On The Study Of Dimers, Jose Gustavo Bravo Flores
Open Access Theses & Dissertations
The configuration interaction (CI) methods is an exact method to solve the non relativistic Schrodinger equation, describing the wave function as a linear combination of Slater determinants. Because the computation time grows factorially as the number of electrons, CI is mostly used for relatively small systems. Density functional theory (DFT) rose as one of the most used methods for computational quantum chemistry in the last 30 years. DFT can describe a system's properties with the electron density, which only depends of of three coordinates. Due to its low computational costs it allows one to study bigger systems than CI, however …
Microscopic And Spectroscopic Analysis Of Nordihydroguaiaretic Acid Effect On Astrocytes, Lizbeth Vanessa Martinez Lopez
Microscopic And Spectroscopic Analysis Of Nordihydroguaiaretic Acid Effect On Astrocytes, Lizbeth Vanessa Martinez Lopez
Open Access Theses & Dissertations
Astrocytes, one of the most abundant cell components in the central nervous system (CNS), have been a research target in the last few years. Several studies have found that astrocytes are not only mere supporters of neurons but also of essential processes developed in the CNS. Their malfunction could induce neurodegenerative diseases and brain tumors. Thus, further understanding of astrocytes and their role is of high interest to develop possible new treatments and methods of disease diagnosis, especially in brain cancer. The plant Larrea tridentata (La Gobernadora in Mexico or Creosote bush in the United States) is known to have …