Alfred Tang's Research
Theoretical and Computational Chemistry
University of Malaya
Welcome to Alfred Group!

Interaction of light with matter forms a foundation to provide a comprehensive understanding on the electronic properties and reactivity of thermalized chemical system. Our research focus 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.

Our Recent Research Works


March 19, 2022
DFT calculations show the Pt-Pt and π−π stacking interactions by incorporation of donor and acceptor units in alkynylplatinum(II)bzimpy is published in J. Am. Chem. Soc.
(DOI: 10.1021/jacs.1c12994)
Feb 1, 2022
Computational material paper about hydrogen evolution reaction via oxygen doping in 2D Gallium Selenide is published in ACS Applied Energy Material
(DOI: 10.1021/acsaem.2c00472)
May, 2021
Our first Angewandete paper about computational and spectroscopic evidence of aluminum hydride, [Al-H(OH)(H2O)n-1]+ to undergo water splitting and produce hydrogen molecules.
(DOI: 10.1002/anie.202105166)