Abigail O. Gyamfi is a current Ph.D candidate in Professor Hrant P. Hratchian's Group in the Chemistry and Biochemistry program at the University of California, Merced. She obtained her B.Sc. (Hons) in Chemistry (2017) and M.Sc. Occupational and Environmental Health and Safety (2021) degrees from the Kwame Nkrumah University of Science and Technology, Kumasi, Ghana. Abigail completed her bachelor’s thesis under the supervision of Professor Richard Tia. Her undergraduate research work focused on a “Computational Study on The Mechanism of Transition Metal-Catalyzed Formation of Highly Substituted Furo Oxazines” which are useful structural skeletons in biologically active compounds. 

Her research interest lies in molecular quantum chemistry, transition metal catalysis, photoelectron spectroscopy, molecular and ionic clusters using computational approaches such as density functional theory and wavefunction theory. Her graduate research explores the prediction, spectra assignment and interpretation of electronic structures of a wide range of molecules, ionic clusters and radicals using a combination of delta self-consistent field (ΔSCF) and high-level ab initio methods. These methods have emerged as an economic and reliable tool for simulating spectra due to advantages such as an excellent balance of computational cost and accuracy

Her ongoing and future research efforts will evaluate the performance of a variety of theoretical approaches such as ΔSCF methods, electron propagator theory (EPT) in assigning photoelectron spectra. The spectra of biologically relevant molecules such as chlorinated phosphate esters and derivatives present in DNA, RNA nucleotides and prodrugs will be interpreted. Theoretical calculations and spectral simulations are highly desirable to corroborate experiment and offer insights into their electronic structure. With continuous progress in the development of quantum chemistry methods, theoretical calculations provide an efficient approach for predicting molecular spectra of photovoltaic and astrochemical molecules.