Our research group utilises advanced computational chemistry techniques to study molecular structures, properties, and reactivity. Through molecular modelling, we examine the structural organisation and conformational behaviour of diverse systems. First-principles quantum-mechanical methods, particularly Density Functional Theory (DFT) and Time-Dependent DFT, are employed to analyse electronic structures and spectroscopic properties. Additionally, our work aims to elucidate reaction mechanisms by identifying intermediates, transition states, and reaction pathways. We complement static calculations with Ab Initio molecular dynamics (AIMD) and classical MD simulations to explore the stability of molecular systems under various conditions. Our focus also includes supramolecular interactions via host–guest molecular docking studies, enabling analysis of non-covalent interactions and binding affinities. By integrating these approaches, we perform comprehensive analyses of molecular properties, including electronic distributions, thermodynamic parameters, reactivity descriptors, and spectroscopic features, thereby providing fundamental insights into chemical processes.

Machine learning techniques are employed to model complex relationships between molecular structures and their physicochemical properties, enabling reliable prediction of reaction outcomes, yields, and thermodynamic parameters. Our research group is focused on developing and applying machine learning approaches to accelerate chemical discovery and the understanding of reaction processes. By integrating data-driven models with chemical knowledge from cheminformatics and computational chemistry, we aim to construct a framework for predicting and analysing key molecular and reaction properties with improved speed and accuracy. A major focus of our work involves the use of algorithms and deep learning architectures to predict reaction yields, molecular structures, and crystal configurations. This facilitates the identification of stable structural conformers in the design of novel compounds. In addition, our research aims to explore reaction synthesis and stability prediction, using data-driven models to propose feasible synthetic routes and retrosynthetic pathways for target molecules. 

Our research team is dedicated to the rational design and development of advanced materials for high-performance next-generation energy storage systems. We focus on the synthesis of nanostructured materials and the engineering of optimized architectures that enable enhanced electrochemical performance in both primary and rechargeable battery technologies. Our work spans a wide range of systems, including Lithium-ion, Sodium-ion, and environmentally sustainable Zinc-ion batteries. A key aspect of our research involves understanding the fundamental electrochemical processes governing energy storage and release, including ion transport, charge transfer kinetics, structural stability, and electrode–electrolyte interactions. By tailoring material composition, morphology, and crystal structure at the nanoscale, we aim to achieve high energy density, improved rate capability, and extended cycle life. We also explore innovative strategies such as doping, surface modification, and hybrid material design to overcome existing limitations in battery performance and stability. Through a combination of experimental investigations and mechanistic insights, our work contributes to the development of safer, more efficient, and cost-effective energy storage solutions. Ultimately, our goal is to advance cutting-edge battery technologies that can meet the increasing global demand for clean, reliable, and sustainable energy, supporting applications ranging from portable electronics to large-scale grid storage systems.

Our research group focuses on the synthesis and functional engineering of Metal–Organic Frameworks (MOFs) and Quantum Dots to explore their potential in advanced electrochemical applications. By designing materials with tunable porosity, high surface area, and controlled electronic properties, we aim to enhance their performance in high-efficiency energy storage systems and sensitive chemical sensing platforms. A central aspect of our work involves detailed electrochemical characterization using techniques such as cyclic voltammetry, linear sweep voltammetry, and electrochemical impedance spectroscopy. These methods allow us to probe fundamental charge transport processes, interfacial kinetics, and ion diffusion behavior at the nanoscale. Particular emphasis is placed on understanding the nanointerface, where electrode–electrolyte interactions critically influence device performance. We also investigate the structural and electrochemical stability of these materials under varying operational conditions, including different electrolytes, applied potentials, and cycling regimes. By correlating structure–property relationships, we aim to optimize conductivity, catalytic activity, and long-term durability. Through this integrated approach, our goal is to develop next-generation materials that enable efficient energy storage, improved electrocatalytic performance, and high-sensitivity detection systems, contributing to sustainable energy technologies and advanced sensing applications.

Our research group is involved in the development of high-efficiency nanomaterials to make green hydrogen production more affordable and sustainable. One of our focuses is on Transition Metal Dichalcogenides (TMDs), using speciaOur research group is actively engaged in the design and development of high-efficiency nanomaterials for sustainable and cost-effective green hydrogen production. A major focus of our work lies in Transition Metal Dichalcogenides (TMDs), which are promising alternatives to noble metal catalysts due to their earth abundance and tunable physicochemical properties. To overcome the intrinsic limitations of bulk TMDs, we employ advanced synthesis strategies to precisely tailor their morphology at the nanoscale. By engineering complex architectures such as nanoflowers, nanosheets, nanowires, and porous frameworks, we significantly enhance surface area, expose a greater number of catalytically active edge sites, and improve charge transport pathways. These structural modifications play a critical role in boosting catalytic efficiency. Our research specifically targets the Hydrogen Evolution Reaction (HER), where we aim to develop highly active and stable electrocatalysts. Through controlled defect engineering, heterostructure formation, and surface functionalization, we further optimize the electronic structure of TMDs to reduce overpotential and accelerate reaction kinetics. By integrating material design with electrochemical evaluation, our goal is to produce scalable, low-cost, and high-performance catalysts that can rival or even surpass traditional precious metal-based systems such as platinum. This work contributes to advancing clean hydrogen technologies, supporting the global transition toward renewable energy and a sustainable future.lised techniques to reshape their morphology into complex nanostructures like "nanoflowers" and "nanosheets". While these materials are naturally abundant, their standard forms are often inefficient; we overcome this by modifying their morphology at the nanoscale, transforming them into structures like nanoflowers, wires, and porous sheets. By engineering these specific shapes, we increase the number of active sites for the Hydrogen Evolution Reaction (HER), creating high-performance electrocatalysts that rival those of expensive precious metals.

This wing of our laboratory focuses on the sustainable valorisation of agricultural residues through the application of green chemistry to mitigate environmental contamination. We develop innovative extraction methodologies using Natural Deep Eutectic Solvents (NADES), which serve as eco-friendly alternatives to traditional organic solvents for the sequestration of toxic heavy metals. Our work bridges the gap between waste mThis wing of our laboratory is dedicated to the sustainable valorisation of agricultural residues through the principles of green chemistry, with the aim of reducing environmental contamination and promoting resource efficiency. We focus on transforming low-value biomass into functional materials and value-added products, thereby addressing both waste management and environmental remediation challenges. A key component of our research involves the development of innovative extraction and separation methodologies using Natural Deep Eutectic Solvents (NADES). These solvents offer a non-toxic, biodegradable, and sustainable alternative to conventional organic solvents, enabling efficient sequestration and recovery of toxic heavy metals from contaminated systems. By integrating green solvent technology with advanced analytical and remediation strategies, our work establishes a closed-loop framework that converts waste into useful resources while minimizing environmental impact. This approach not only enhances the efficiency of pollutant removal but also supports the broader transition toward a circular economy, aligning with global sustainability goals.anagement and analytical remediation, creating a closed-loop system that aligns with the global shift toward a circular economy. 

Our research is centered on the design and development of polymer-resin-based ion-exchange systems for the selective separation and recovery of ions from complex aqueous matrices. These systems are engineered to address critical challenges in water treatment, environmental remediation, and resource recovery. A key focus of our work is the precise discrimination between mono- and multivalent ions through controlled tuning of resin chemistry, pore structure, and functional groups. By tailoring ion–resin interactions and transport pathways, we achieve high selectivity and efficiency in removing targeted contaminants or recovering valuable elements from dilute and mixed solutions. We combine a strong mechanistic understanding of ion transport, adsorption equilibria, and diffusion kinetics with advanced process optimization strategies to enhance column performance. Parameters such as flow dynamics, column configuration, and regeneration cycles are systematically studied to ensure scalability and long-term operational stability. Through this integrated approach, we aim to translate fundamental insights into robust, real-world technologies. Our ultimate goal is to bridge the gap between laboratory-scale innovation and practical environmental applications, delivering efficient, sustainable, and reliable filtration and separation solutions for modern water and resource management challenges.