Development, implementation, and integration of multiscale molecular modeling methods with machine learning approaches to investigate the mechanisms of catalyst deactivation.

Prompt engineering, evaluation, and improving large language models (LLMs) through human-data. Subject Matter Expert in Computational Sciences (Physics, Chemistry, Materials), Fluid Dynamics, Robotics, and programming.

> Developed and implemented a cutting-edge deep learning model to accurately predict time-dependent control fields, enabling precise manipulation of electronic transitions in quantum systems.> Developed a customized Docker image incorporating GPU-enabled Density Functional Tight Binding(DFTB), augmented with PLUMED and MAGMA, on the Azure cloud platform. Utilized this image to perform rigorous Metadynamics simulations for accurate evaluation of free energy surfaces pertaining to biomolecules.> Implemented the DFTB+CASM approach using Python and Bash scripts. Effectively utilized thisimplementation to enable efficient exploration of formation energies and convex hulls for comprehensive characterization.> Utilized the Non-equilibrium Green’s Function (NEGF) approach to meticulously model the ab-initiotransport properties of a doped carbon nanotube network in a two-dimensional configuration.> Conducted extensive evaluations of oligopeptides’ UV Circular Dichroism and Absorption Spectra byemploying the time-dependent Density Functional Theory (TD-DFT) approach using Gaussian.> Applied electronic structure calculations in conjunction with Boltzmann transport calculations to determine the conductivity, mobility, and band structure of one-dimensional (1D) and two-dimensional (2D) polymers, and DNA.> Analyzed the linear polarizability and second hyperpolarizability using CCSD(T) and range-separatedfunctionals on streptocyanines using Gaussian.

> Led a 4-person team for the development and deployment of a web application for Cisco (San Jose, CA), contributing to the successful delivery of a critical project.> Designed and implemented robust solutions to address phishing security vulnerabilities on various browsers, ensuring a secure user experience.> Collaborated closely with the Cisco team to gather requirements, analyze business needs, and translate them into technical specifications.> Assisted in code reviews, providing valuable feedback to team members, and promoting adherence to coding standards and best practices. Supported the deployment of the Cisco Quote to Order (Q2O) web application on the production server, ensuring a smooth and seamless transition to the live environment.