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Computer/Mathematical Simulations

Assistive Robotics
Research is focused on the development of novel human-robot interface (HRI) designs to facilitate ADL (activities of daily living) tasks for wheelchair bound subjects in arbitrary unstructured environments.

Development and Application of Density Functional Theory in Design of Two-Photon Absorbing Photochromic Materials for Optical Data Storage
Diarylethenes are able to undergo light-induced transition from the open to closed ring isomer (photocyclization) accompanied by the change in optical properties (photochromism). This ability holds a great promise for photonic applications, including optical data storage and ultrafast optical switching. Photocyclization initiated by two photon absorption (2PA) could drastically increase the density of these devices. We analyze the Kohn-Sham orbitals responsible for photocyclization, and suggest the molecular structures that are expected to have both 2PA and photochromic activity. The proposed modifications are validated using the potential energy surfaces of the excited states and two-photon absorbing profiles, predicted using Time-Dependent Density Functional Theory (TD-DFT).

Density Functional Theory in Design of Fatigue-resistant Photochromic Materials for Optical Switching and Data Storage
Photochromic compounds change their color upon irradiation owing to the transition from open to closed ring isomers (photocyclization). They have prospective applications in optical switches and data storage applications, which require design of chromophores with enhanced properties of interest. Prediction of these properties based on the molecular structure is an important component of rational design strategy. We apply Density Functional Theory methods to predict kinetics of cycloreversion of thermal stability, fatigue resistance and the mechanism of byproduct formation for in dithienyl perfluorocyclopentenes.

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