Computational Scientist | Expert in Quantum Chemistry & Molecular Dynamics
I am a Computational Scientist with a PhD in Chemistry and a decade of experience in high-level molecular modeling and electronic structure theory. My research career has focused on unraveling the fundamental roles of solvents, catalysts, and constrained environments in complex chemical processes.
Following my doctoral research, I spent five years as a Postdoctoral Researcher at leading international institutions, including Kyoto University and Kyushu University in Japan, and KAIST in South Korea. During this time, I specialized in multi-scale modeling and the photovoltaic properties of metallocorroles, contributing to over 20 peer-reviewed publications in high-impact journals such as JACS, Advanced Functional Materials, and Inorganic Chemistry.
My Core Expertise Includes:
Ab Initio Calculations: Expert proficiency in DFT and wave-function methods using Gaussian, VASP, Q-Chem, and DMol3.
Molecular Dynamics (MD): Simulating host-guest binding and environmental interactions in polar protic and aprotic mediums.
Modern Data Integration: Bridging traditional computational physics with Data Science and Machine Learning to accelerate material discovery.
Current Research Vision: I am currently investigating the synergy between Quantum Chemistry and Quantum Computing. My goal is to leverage my deep understanding of Hamiltonians and constrained dynamics to develop quantum algorithms (such as VQE) that can address the noise and scaling challenges of modern chemical simulations.
