CompChem@UDC

CompChem@UDC

We design functional materials using computaional chemistry tools at UDC.

My lab focuses on the development of functional molecules and materials for applications in optoelectronics, photodynamic therapy, catalysis, and related areas. We employ integrated methodologies combining ab initio calculations, molecular dynamics simulations, and machine-learning–based modeling. Our research aims to identify correlations between molecular structure and electronic properties and understand excited-state electron–hole dynamics in a wide range of materials, including organic molecules, organometallic, zero and two-dimensional nanomaterials, and others.

Developing organomettalic functional material

Transition metal complexes have emerged as central components in optoelectronic devices due to the tunability of their excited-state dynamics, quantum yields, and overall photophysical behavior. Our group focuses on a range of transition metal complexes and employs ab initio calculations combined with machine learning integrated approaches to identify correlations between molecular structure and electronic properties. Our goal is to accelerate the design of new ligand molecules with targeted optoelectronic performance. We integrate ab initio simulations with experimental data to build relevant databases and predict structural features that enhance desired properties. Close collaboration between computational and experimental efforts enables validation of newly developed functional molecules.

Developing organomettalic functional material

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