Computational Quantum Mechanics of Molecular and Extended Systems

Projects

Each student is required to complete a final project.

Student Project Titles

Session 22

1. Computational Approach to Study Methionine Oxidation by Free Radicals

2. Solvation Energies of Polycyclic Aromatic Hydrocarbons (PAHs)

3. Reactions of OH Radicals with Acetone in the Atmosphere

4. Absorption Spectrum of Ruthenium Complexes by Time Dependent Density Functional Theory - A Comparison with Linear Response

5. Accuracy of Existing Relativistic Numerical Methods in Predicting the Properties of Heavy Metal Diatomic Molecules

6. Potential Biases in Electronic Structure Calculations

7. Quantum Chemical Study of the Structure and Thermodynamics of the ONOO-/CO₂ Adduct

8. Simulation of Keto-enol Tautomerism using CPMD Plus Metadynamics

9. The Effect of Counterions on Molecular Actuators: An Oligothiophene Actuator in the Presence of Hexafluorophosphate

10. Kinetics of OH Radical Transfer

11. Estimation of Solution Phase Thermochemistry

Session 23

1. Modifications of Polyhedral Oligomeric Silsesquioxane (POSS) to Increase Polymer Strength

2. ab Inito Calculations of the Weakly Bound Cluster Ar-HCCCN

3. MgO Surface Properties w/XL Orientation

4. Inversion-internal Rotational Spectra of Methylamine from First Principles

5. Accurate Thermodynamic Bulk Data of Ethyl Radical from Quantum Chemistry