Dr. Siby Thomas
Hello everyone, welcome to my website.
I am Siby Thomas, currently working as an Adjunct Research Assistant Scientist in the Department of Chemical Engineering at the University of Florida. I am a computational materials scientist by training, and my primary research focus includes the modeling and analysis of pristine and defective materials. This encompasses low-dimensional and nanomaterials, alloys, and metal oxides for diverse applications such as metal-ion batteries, supercapacitors, bio and gas sensing, and heterogeneous catalysis. To achieve my research goals, I leverage my expertise in density functional theory (DFT) and ab-initio molecular dynamics (AIMD), along with atomistic classical molecular dynamics (MD) simulations. Additionally, I employ machine learning (ML) approaches to train models using the data obtained from the high-throughput MD, DFT, and AIMD simulations and experimental datasets to provide a quantitative description of materials' properties.
Before joining the University of Florida, I was a Postdoctoral Researcher at the Technical University of Munich (TUM), Germany (08/2021-06/2023) postdoctoral researcher at the Colorado School of Mines, United States of America (08/2019-07/2021) and Hanyang University, South Korea (10/2017-06/2019). I obtained my Ph. D. in Physics from the National Institute of Technology Karnataka (NITK), Surathkal, India under the supervision of Prof. Ajith Kulangara Madam. The broad area of my thesis work was the computational understanding of the structural, thermomechanical and finite-size elastic properties of hexagonal boron nitride, which is a wide-bandgap 2D material with significant applications in optoelectronics and composite materials.
During my Ph.D. and postdoctoral training, I conducted extensive computational research on different classes of pristine and defective (vacancy defects, topological defects, Stone-Wales defects, etc.) two-dimensional (2D) materials, nanomaterials, transition metal dichalcogenides, MXenes, layered double hydroxides, metal oxides, and advanced manufacturing alloys. The primary focus of my research has been to investigate the fundamental properties of these materials and explore their applications in energy conversion and storage (Li/Na/K-ion batteries, Li-S batteries, and supercapacitors), as well as in bio and gas sensing, and heterogeneous catalysis.