| Abhijith V G | Design of an aluminum ion battery with graphyne host: lowest volume expansion, high stability, and low diffusion barriers |
| Agrim Sharma | Ab-initio Calculation of Linear Electro-Optic Tensor for Barium titanate |
| Aiswarya Samal | Thermal and Electrical Conductivity of Copper-Graphene Heterosystem: An Effect of Strain and Thickness |
| Anita Gemmy Francis | Pressure-Induced Topological Phase Transition in Quasi 1D TaSe3 |
| Anjali Gaur | Conformer population in liquid ethylene glycol (EG) and their selection in aqueous solution and at the liquid-vapor interface using a refined nonpolarizable force field |
| Ankit Kumar Verma | In Silico Investigation of Molybdenum Oxide as a Potential Catalyst for Electrochemical Oxygen Evolution |
| Arijit Sinha | The origin of ultra-low lattice thermal conductivity of hybrid-halide perovskites AIPbIII3: First-principles analysis |
| Arko Parui | Connecting the Barrierless Selective Reduction of CO2 with the Properties of Ti2C(OH)2 through the Formation of Highly Reactive Intermediates |
| Ashutosh Srivastava | Atomic Co-ordination Dependent High Thermoelectric Transport in Spinel Oxides |
| Avula Nikhil | Understanding the anomalous diffusion of water in aqueous electrolytes using machine learning potentials |
| Debolina Deb | Critical overview of polyanionic frameworks as positive electrodes for Na-ion batteries |
| Deepak Kumar Roy | Magnetism in ultrathin quantum spin liquid Na2IrO3 flakes |
| Deepak Kumar Singh | Machine learning for solving the electronic structure problem for spherically symmetrical potentials |
| Dhondi Pradeep | Using DFT to Develop Force-Field Parameters for Functionalized MoS2 and their Application to Water/Ion Permeation Through Nanopores |
| Dhrubanka Sarma | Role of Vacancy in He Trapping in CuZr System |
| Dimple Rani | Comparative defect study of chalcopyrite semiconductors using highly accurate and efficient exchange-correlation approximations in DFT |
| Disha Brahma | Predicting the water adsorption isotherms of Covalent Organic Frameworks |
| Mukhtiyar Singh | Engineering Optoelectronic properties of Cs2SnI6 using Pressure |
| Sonu Prasad Keshri | Thermomagnetic Materials: Topological aspect in heat-to-electricity conversion |
| Durgesh Kumar Sharma | Structural Stability, Electronic Structure, and Strain Response of 2D Polymorphs of Tantalum Nitride: An ab-initio Study |
| Garima Ahuja | 2DEG at semiconductor heterostructure interfaces |
| Ishita Shitut | Real-Space Stochastic GW Calculations Benchmark on GW100 |
| Karthik HJ | Electric field tunability of band gap – Single and Double Polyyne chains |
| Kartick Ramakrishnan | Unlocking the potential of ab initio modeling for energy-storage materials using fast and accurate real-space finite-element-based methodologies. |
| M B Raj | Novel multiscale modeling methodology for chemical kinetic modeling of fuel oxidation using atomistic calculations: Application towards hydrogen combustion |
| Mandira Das | Effects of chemical and magnetic disorder on the electrochemical properties of V2−xMnxCO2 MXene electrodes |
| Manoj Dey | Large Frank-Condon Relaxation Dynamics of Hole Polarons in LiGaO2: Origin of Broad Luminescence |
| Mayank Sharma | Computational study of oxide-based cathode materials for the application in Batteries |
| Muhammed Fasil P P | Higher-order finite-element-based methods for non-collinear magnetism and spin-orbit coupling in real-space density functional theory |
| Namana Venkatareddy | Bi-excitons in molecules |
| Nikhil Kodali | Higher-order finite-element based methods for non-collinear magnetism and spin-orbit coupling in real-space density functional theory |
| Pabitra Kumar Nayak | Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study |
| Ponnappa K P | Enhancing the Catalytic Activity of Zirconium Tri-sulfides by Functionalization, Vacancy Defect, and Strain Engineering |
| Preeti Bhumla | Vacancy-Ordered Double Perovskites Cs2BI6 (B = Pt, Pd, Te, Sn): An Emerging Class of Thermoelectric Materials |
| Pritam Ghosh | Metal oxides as gas sensors |
| Rajeev Ranjan | HfZrNiCoSnSb: A half-Heusler-based new high entropy alloy having high thermoelectric performance |
| Ramsamoj Kewat | Spin-Orbit Interaction, Band Topology, and Spin Texture in BiInO3(001) Surface |
| Ritam Chakraborty | On-surface Indigo Isomerization Within 1D Coordination Polymer |
| Ritwik Das | Magnetization Orientation Driven Topological Phase Transition in a Monolayer Honeycomb Transition Metal Trichloride |
| Robin Bajaj | Calculation of Gilbert damping and magnetic moment of inertia using torque-torque correlation model within ab-initio Wannier framework |
| Roumita Roy | Quasi-two-dimensional antiferromagnetism with large magnetocrystalline anisotropy in the half-filled square-planar Iridate Cs2Na2IrO4. |
| S Shri Hari | QuantumMASALA: A scalable Plane-Wave code written purely in Python |
| Saheb Bera | Exploring the Impact of Coordination Symmetries, Transition Metals, and Surface Terminations on the Phase Stability of MXenes |
| Sangeeta | Carrier Concentration Optimisation Enhances Thermoelectric Performance of LiCaAs and LiCaSb Half Heusler Alloys |
| Shibu Meher | Designing Quantum Defects through First Principles Calculations |
| Shinjan Mandal | Phonon linewidth in twisted bilayer graphene |
| Shrey Jain | Orbital Independent Treatment of Hartree Theory and Finding the Extrema of Functionals Without Evaluating Functional Derivatives |
| Sirsha Guha | High-throughput design of functional-engineered MXene transistors with low-resistive contacts |
| Sourav Ghosh | Bond Exchange Mechanism Drives Volmer-Tafel Route and Electronic Descriptor to Predict HER Activity of Borophene |
| Sourav Mal | Machine Learning assisted design of new magnetic materials |
| Sourav Rudra | Strain-induced Hole Mobility Enhancement in p-type ScN from First-principles |
| Sucheta Swetlana | Development of Vickers hardness prediction models via microstructural quantification and machine learning approaches |
| Supriya Ghosal | Novel structures of germa-graphene: Potential candidates for electronic and transport applications |
| Surabhi | TBA |
| Surajit Adhikari | Theoretical Insight of Cs2MSbX6 (M = Cu, Ag, Na, K, Rb, Cs and X = Cl, Br) Halide Double-Perovskite Materials for Optoelectronic Applications |
| Surbhi Ramawat | The Carrier Mobility of Ultra-Wide Band Gap CaS Monolayer: The First-Principles Calculations |
| Tamilmani S | Mechanistic Investigation of NH3 Selective Catalytic Reduction of NO on Molybdenum Doped Iron Oxide Catalyst |
| Tanmoy Paul | Exploring Ion Diffusivity of 3d Transition Metal-Doped Li3YCl6 Solid Electrolytes |
| Yogesh Verma | Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena (LITESOPH) |