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Articles 1 - 4 of 4
Full-Text Articles in Computational Chemistry
Calculating Potential Energy Curves Of Molecular Hydrogen And Its Ion Using Psi4 For Blinc Fusion Applications*, Angelina Castillo, Oscar Coral, Canaan Hercules, Blake Laing, Vola Andrianarijaona
Calculating Potential Energy Curves Of Molecular Hydrogen And Its Ion Using Psi4 For Blinc Fusion Applications*, Angelina Castillo, Oscar Coral, Canaan Hercules, Blake Laing, Vola Andrianarijaona
Campus Research Month
Southern Adventist University’s Beamline for Ionic and Neutral Collisions (BLINC) is investigating the interactions between hydrogen molecules and fusion particles. To perform in-house theoretical calculations, the BLINC Theory and Analysis Group is testing Psi4 as a viable computational method for BLINC fusion research. Successful calculations of the potential energy curves and dissociation energies of H2 and H2+ have been completed and compared to known values. Preliminary results align with known values, demonstrating Psi4’s potential for BLINC research. Future work will focus on the vibrational energies, wavefunctions, and transition probabilities of H2 and H2+.
The Hartree-Fock Method: Quantum Theory To Python Code, Joshua Lohr
The Hartree-Fock Method: Quantum Theory To Python Code, Joshua Lohr
Campus Research Month
This poster presents a Restricted Hartree-Fock (RHF) program that solves the Roothaan-Hall equations within a finite basis set. Starting from an initial guess density, the Fock matrix is constructed via Coulomb and Exchange contributions. The resulting pseudo-eigenvalue problem is solved iteratively until self consistency. The electronic energy of water was calculated using the STO-3G basis set and validated against PySCF as a reference.
Effect Of Bond Strength Variation And Ionizing Radiation On Mutations In Cytosine-Guanine Islands, Joshua Robert Bedwell, Yan Poniatovskyi, Vola Andrianarijaona
Effect Of Bond Strength Variation And Ionizing Radiation On Mutations In Cytosine-Guanine Islands, Joshua Robert Bedwell, Yan Poniatovskyi, Vola Andrianarijaona
Achieve
Ionizing radiation produces free electrons within cells which then ionizes DNA and has the potential to cause carcinogenic mutations. Cytosine-Guanine (CpG) islands are regions that are rich in cytosine and guanine bases and are common sites of single point mutations and strand breaks. In this study, density function theory (DFT) is used to calculate the potential energy of DNA nucleotide dimers varying bond lengths in five different ionized states. Crossing between two ionized states can be seen in the potential energy curves, indicating the possibility of natural transition between the two states. Potential energy curves are used to determine bond …
Analyzing The Strength Of The Amine Bond Of Guanine Via Potential Curve Analysis: A Computational Approach, Yan Poniatovskyi, Joshua Robert Bedwell, Vola Andrianarijaona
Analyzing The Strength Of The Amine Bond Of Guanine Via Potential Curve Analysis: A Computational Approach, Yan Poniatovskyi, Joshua Robert Bedwell, Vola Andrianarijaona
Achieve
The deamination of guanine can be a cause of single point DNA mutations. In this study, the strength of the amine bond was examined using DFT and B3LYP to map out the bond’s potential curves under conditions of various charges being imposed on the molecule. Such an approach yielded a few potential curves that do not exhibit the expected behavior and rather, show crossings in potential energy curves. Discussions regarding the suspected causes of these unexpected behaviors are included in the poster presentation. The Mulliken charge analysis of guanine under these conditions is coherent with the proposition that the deamination …