Computational Nanomaterial Research Group

ABOUT US

At our research group, we are deeply passionate about the power of atomistic simulation to unlock the secrets of complex condensed matter systems. We believe that by leveraging state-of-the-art simulation techniques, we can push the boundaries of what's possible in material science and beyond. Our research efforts are truly interdisciplinary, drawing on fundamental concepts from statistical mechanics, quantum mechanics, and kinetic theory. We are committed to developing cutting-edge multiscale models that enable us to explore a wide range of problems, including strain engineering of two-dimensional materials, the mechanical and optoelectronic response of vdW heterostructures, and energy storage systems.

At the heart of our research is the belief that a deeper understanding of materials at the atomic and molecular level is essential for the development of sustainable energy technologies and the creation of new materials with unique properties and applications. Through our work, we aim to contribute to the advancement of clean energy, next-generation electronic and optoelectronic devices, and materials science more broadly.

We also collaborate with experimentalists to develop new theoretical frameworks, computational models, and simulation tools that enable us to understand complex phenomena observed in experiments.

2023

• We have an open postdoctoral position. Please visit the openings page for details. Last date 12/10/2023

• We show multiple phases are possible due to the diverse crystal coordination of these 2D materials and identify key factors governing phase stability. This work is accepted for publication in J. Phys. Chem C. Congratulations Saheb.

• Swayamshree published her first article "Fundamental insights into the correlation between chromosome configuration and transcription"  in Physical Biology. Work done is collaboration with Dr. Ajeet Sharma at IIT Jammu.

• We show that 9-Fluorenone (9F) is an excellent additive to improve diglyme performance as an electrolyte for sodium metal batteries. This work Novel organic molecule enabling a highly-stable and reversible sodium metal anode for room-temperature sodium-metal batteries is published in the Journal of Energy Storage, in collaboration with Dr. Vipin Kumar at IIT Delhi. 

• CNRG welcomes Soumyashree as a PhD student in the group.

• In a collaborative work with Prof. Prabal Maiti, Prof.  Chandan Dasgupta, and Prof. A. K. Sood at IISc, we show that dipole moment of nanoconfied water molecules gets aligned in the direction of flow. This work "Dipole alignment of water molecules flowing through a carbon nanotube" is published in Phys. Rev B.

2022

• We have a project associate position. Please visit the openings page for details. Last date 31/12/2022

• CNRG welcomes Sidhant as a PhD student in the group.

• CNRG welcomes Dr. Ram Sewak as a project scientist in the group.

• The group has received a grant from DST for the Energy Storage Material Research Acceleration Platform (DST-MAP).

• The group has received a Start-up Research Grant (SRG) from SERB.