We are a theoretical research group interested in developing new theories to better understand how light and other external stimuli interact with molecules and materials at the molecular level. We aim to provide fundamental insights that lead to the design and discovery of new chemical systems with superior properties and functions.

Developing new theories for atomistic non-adiabatic dynamics simulations of carrier transport

Developing new theories for atomistic non-adiabatic dynamics simulations of carrier transport

Charge transport is inherently non-adiabatic. We are interested in developing new methodologies and employing them for studying thermal and photo-induced carrier mobilities in purely organic and inorganic materials. We are specifically interested in providing insights into how external stimuli such as light, temperature, pressure, and the presence of different adsorbate molecules affect these processes at the molecular level.

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Photo-electrochemical processes at solid-solution interfaces

Photo-electrochemical processes at solid-solution interfaces

Photo-electrochemical processes provide liquid solar fuels from commodity chemicals such as H2O and CO2. Hence, the idea of taming the solid-solution interface where electron/proton transfer processes occur has fascinated the research community for a long time. We are one of the leading developers of the highly-parallelized open-source MD package DL_POLY Quantum v1.0, derived from DL_POLY Classic v1.10. We are interested in answering fundamental questions regarding these processes at solid-solution interfaces and nano-confinement using a myriad of atomistic classical and quantum path integral simulation techniques.

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Redox-active porous polyoxometalates in Energy Storage and Photocatalysis

Redox-active porous polyoxometalates in Energy Storage and Photocatalysis

We are interested in photocatalysis and energy storage processes involving redox-active intrinsically porous polyoxometalate (POM) molecular clusters and their extended frameworks (POMFs). Our primary objectives are: (i) to gain fundamental insights into structure-properties-function relationships in these materials for the desired applications and (ii) to develop and employ data-driven algorithms for the accelerated inverse design and discovery of novel members of this family with superior properties and functions.

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