Since the Industrial Revolution, global CO₂ concentrations have risen from 300 to 426 ppm, leading to climate change and global warming. To prevent further escalation and damage, the efficient capture of CO₂ from the atmosphere and its utilization are necessary to meet the 1.5°C threshold of Paris Agreement. I am interested in the computational design of porous capture materials such as COFs and MOFs for direct air capture of CO₂, as well as the design of heterogeneous catalytic materials for the efficient electrocatalytic reduction of CO₂ to C₁ and C₂ products. However, it has to be noted that in order to reduce the atmospheric CO₂ concentration, sequestration is necessary. 

The Haber-Bosch process accounts for 1–2% of the annual global energy consumption. Even incremental advancements could have a massive impact on overall energy use. The design of selective surfaces and heterogeneous catalytic materials, such as high-entropy alloys, is a highly promising avenue in this domain. The utilization of computational chemistry and high-throughput screening could prove pivotal in designing such materials for energy-intensive processes such as the Nitrogen Reduction Reaction (NRR) and Hydrogen Evolution Reaction (HER), fulfilling the goal of mindful energy usage and alternative energy sources.

The diminishing reserves of non-renewable energy sources and the detrimental impact of fossil fuel consumption, particularly CO₂ emissions, have placed humanity at a cross road between sustainability and irreversible environmental damage. It is imperative that we develop alternative methods to meet the energy demands of a growing global population. In this context, avenues such as biofuel production from 1st, 2nd, 3rd, and 4th generation biomasses using chemical, biochemical, and thermochemical processes hold significant promise. Likewise, the development of high-efficiency perovskite-based solar cells for solar energy conversion and advanced energy storage solutions such as sodium-ion, fluoride-ion, and lithium-ion batteries represent key strategies in the transition to a sustainable energy future.

Beyond the applications of wavefunction and DFT based methods to solve the many-body Schrödinger equation, I am also interested in learning the theoretical foundations. Specifically, the problem of exchange-correlation in addressing electron-electron interactions in many-body systems and the reactivity indices of Conceptual DFT to decipher chemical reactivity interest me deeply.