75 citations · 208 across the 13 of their papers we have counts for
13 papers
Defect configuration, not nitrogen content, governs the mechanical integrity of nitrogen-doped graphene: a molecular dynamics study
Indranil Rudra, Jahid Emon, A. K. M. Monjur Morshed
The mechanical reliability of nitrogen-doped graphene is often attributed to its nitrogen content, yet nitrogen occurs in chemically distinct configurations whose individual mechan…
Peripheral Nitrogen Topology as a Defect-Chemical Switch for Electronic and Magnetic States in Graphene: A First-Principles Study of Pyridinic, Pyridazinic, Pyrrolic, and Pyrazolic Configurations
Md. Moktadir Billah Tahmid, Indranil Rudra, Jahid Emon +1
Defect and heteroatom engineering offer powerful routes for tuning the electronic and magnetic properties of graphene, yet the role of specific peripheral nitrogen topologies aroun…
Impact of Nitrogen Atom Clusters and Vacancy Defects on Graphene: A Molecular Dynamics Investigation
Indranil Rudra, Md. Moktadir Billah Tahmid, Jahid Emon +1
Graphene's exceptional mechanical properties are crucial for its integration into advanced technological applications. However, real-world synthesis and functionalization processes…
Equation of state of fluid methane from first principles with machine learning potentials
Max Veit, Sandeep Kumar Jain, Satyanarayana Bonakala +3
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales req…
Characterization of the Energy Structure and Adiabatic Magnetization Process of V15
Indranil Rudra, K. Saito, S. Ramasesha +1
The energy structure of the V is studied using exact diagonalization methods, and the adiabatic changes of the magnetization in the system with the sweeping field are invest…
Study of Low-energy States of Clusters of Spin-1/2 and Spin-1 Triangles with Kagome-like Geometries
Indranil Rudra, S. Ramasesha, Diptiman Sen
We study the low-energy properties of Heisenberg antiferromagnetic spin-1/2 and spin-1 systems on various clusters made up of triangles. Some of the clusters have a geometry simila…