implementation of relativistic effect into the electronic structure theories based on two dimensional reduced density matrix

• Density functional theory study on Zn phthalocyanine tetrasulfonic acid on bi-layer epitaxial graphene on SiC (0001). - Planewave DFT was used to calculate the energy, density of states and charge distribution the system using software package Quantum ESPRESSO- The theoretical results was used in comparison with STM results obtained in UND physics department• Theoretical study of the propargyl radical ultraviolet adsorption at 242nm - Multi-state multireference perturbation methods MRCISD(TQ), GVVPT3 and GVVPT2 was used to calculate the electronic energies of the system using the computational software developed in our research group• Parallel implementation of the multi-state multireference hybrid variational-perturbation theory nR-MRCISD(TQ)- MPI was used to parallelize the nR-MRCISD(TQ) method in the computational software package UNDMOL with C programming language• Parallel implementation of the second-order generalized van Vleck multireference perturbation theory- MPI was used to parallelize the GVVPT2 method in the computational software package UNDMOL with C programming language• Implementation of restricted density functional methods in UNDMOL suite of programs- Based on the existing code ROHF and UDFT, RODFT was implemented in the computational software package UNDMOL with C programming language

3 Semesters of CHEM 121L (General Chemistry I lab: Lab instructor)

• Density functional theory study of the aggregation of silver clusters. - Minnesota functionals were used to calculate the structures and energies of silver clusters using computational software Gaussian

1 Semester of CHEM 1015 (Lower level General Chemistry lab: Lab instructor)1 Semester of CHEM 1021 (General Chemistry lab: Lab instructor)1 Semester of CHEM 5502 (Physical Chemistry II: Quantum Mechanics: Grader and instructor)1 Semester of CHEM 4502 (Introduction to Quantum Mechanics and Spectroscopy: Grader)

o Density functional theory study of hydricities of substituted dihydroacridines in acetonitrile. - Various DFT methods were used to calculate the structures and energies of substituted dihydroacridines using computational software Gaussian- Solvation models were selected to calculate the effect of acetonitrile- Substitution effect was evaluated in QSAR frameworko Density functional theory study of bond dissociation energies of carboxylic acids- Various DFT methods were used to calculate the structures and energies of carboxylic acids using computational software Gaussian