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 Welcome to Alfred's Research Group!

Interaction of light with matter forms a foundation to provide a comprehensive understanding on the electronic properties and reactivity of thermalized chemical systems. Our research focuses on Density Functional Theory (DFT) and time-dependent Density Functional Theory (TDDFT) to explore the fundamentals of vibrational & electronic excited states and transition states; to further investigate the molecular reactivity. Besides, we also perform ab initio molecular dynamics (AIMD) calculations to model the dynamic evolution of gas phase ion chemistry and then evaluate the solvation structure, frequency domain spectra such (IR spectra, UV spectra, vibrational spectra) which provide insights toward the chemical reactivity. In combination with experimental investigations, eventually, we describe the reaction dynamics such as water splitting, electron transfer, radical isomerization, thermally assisted delayed fluorescence (TADF), and other exciting phenomena.

Nowadays, machine learning (ML) is increasingly transforming the field of chemistry. By leveraging vast datasets and powerful algorithms, ML enables rapid predictions of chemical properties, efficient reaction optimization, and accelerated discovery of new drugs and materials. Instead of relying solely on trial-and-error experiments, we can now explore the molecular world with greater speed, accuracy, and insight, making data-driven chemistry not just the future, but the present. 

Research Highlights

Incorporation of donor and acceptor units in alkynylplatinum(II) bzimpy double complex salts reinforces the self assembly which governed by a combination of Pt...Рt, π-π stacking, electrostatic, and additional donor-acceptor interactions, Journal of the American Chemical Society (2022)

Effect of atomic dopant configurations in single-layered GaSe1–xOx materials enhance surface reactivity and reduce bandgaps that suit photocatalytic water splitting, ACS Applied Energy Materials (2022)

Hydrolytic stability of unsymmetric Pt(IV) anticancer prodrugs reveals advancement in the chemical inertness of Pt(IV) complexes toward ligand exchange reactions, Inorganic Chemistry Frontiers (2021)

Spectroscopic evidence of hydrated aluminium hydride, [Al-H(OH)(H₂O)_n-1]⁺ to undergo water and molecular hydrogen production, Angewandte Chemie International Edition (2021)

DFT studies on decomposition of N₂O by [Co(H₂O)_n]⁺ to produce Co-O and Co-OH selectively, Physical Chemistry Chemical Physics (2021)

Theoretical IR spectrum and IRMPD justified the formation of n → π⁺ interaction facilitates electron transfer to tyrosyl electron hole, Physical Chemistry Chemical Physics (2020)

DFT and experimental investigations on peptide tyrosine nitration (PTN) resulting in the regioselective 3-nitrotyrosyl residue revealed the existence of phenoxyl radical tautomer, Chemistry-a European Journal (2020)