Scientific Achievements
Scientific Software
I'm a material scientist and scientific software developer. A key theme of my search is the acceleration of scientific computational methodologies without compromising accuracy. I develop numerical algorithms and automated scientific software to understand the behavior of solid materials. I also develop algorithms to construct chemical information using ontologies, which can be used to accelerate the search for chemical reaction paths and facilitate smart database construction.
- Primary developer of ChemOntology: ChemOntology is a Chemical Ontology-based computational methodology to accelerate the dynamics of chemical reaction processes. In addition to accelerate reaction search processes, it also help to construct chemical information. A link to a database developed using ChemOntology is in GitHub.
- Primary developer of LiCA: LiCA is a lithium-ion cluster analysis software mostly written in Python. It allows the analysis of the dynamics of Li-ions within solid electrolytes.
- The primary developer of AMPC: Accelerated Material Property Calculator is a Python-wrapped C++-based ab-initio High-throughput software. An objective of developing this project is to construct a common platform for the computation of diverse properties of solid materials within a one computational setup.
- A developer of AFLOW (Automatic FLOW for Materials Discovery) .
- Primary developer of kMC-Heteroepitaxy code: It is an Open-MPI-implemented C-code and allows to study the surface morphology of heteroepitaxially grown thin films.
Academic position and background
- Specially Appointed Assistant Professor, ICReDD [2022(8)-current]
- Research Associate, Basque Center for Applied Mathematics, Bilbao, Spain [2022(3)-2022(7)]
- Assistant Professor, Lovely Professional University, Phagwara, Punjab, India [2019-21]
- Postdoctoral Associate, Pratt School of Engineering, Duke University, NC, USA [2014-19]
- Ph.D., IIT-Kanpur, India [2006-14], [Thesis]
- M. Sc., IIT-Guwahati, India [2004-06]
Workshops: I organized a national workshop on computational modeling. A link to one previous workshop can be found here (link).
Other Research Areas:
Other Research Areas:
- Developing Green's function-based methodologies to study defects and transport properties
- Developing efficient methodologies to solve quantum mechanical equations with wavelets
Publications
ChemOntology : A reusable explicit chemical ontology-based method to expedite reaction path searches
P. Nath*, Y. Ono, Y. Harabuchi, Y. Yamamoto, S. Maeda, T. Taketsugu, M. Yoshioka*
Under revision, xx(xx), 2025, pp. xx
Facile Single-Step Synthesis of PVP-Stabilized Ru NPs for Electrochemical Hydrogen Generation
Rahul Bhise, Riddhi Kadrekar, Priti Singh, Nagapradeep Nidamanuri, Priyamvada Arte, Pinku Nath, Yu Wang, Arif D. Sheikh, Mudit Dixit, Sushant P. Sahu*
Energy & Fuels, xx(xx), 2025
Graphene-Boron Nitride-Transition Metal Dichalcogenides Heterostructure Based MISFET
S. Rahi, R. Kumar, S. Singh, P. Misra, G. Patil, T. Lenka, A. Solanki, A. Chauhan, B. Raj, P. Nath, S. Choudhary
MICRO AND NANOSTRUCTURES, vol. 208(208320), 2025
Adolfo E. Rosado-Miranda, Victor Posligua, Javier Fdez. Sanz, Antonio M. Márquez, Pinku Nath*, Jose J. Plata*
ACS Applied Materials & Interfaces, vol. 16(22), 2024, pp. 28590-28598
Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory
Ernesto J. Blancas, Alvaro Lobato, Fernando Izquierdo-Ruiz, Antonio M. M´arquez, J. Manuel Recio, Pinku Nath, Jos´ e J. Plata, Alberto Otero-de-la-Roza
Npj Comput. Mater., vol. 10(267), 2024, p. 1
View all
Projects
Ultra High Temperature materials
Designing UHT materials for power plants, turbine engines, and aerospace industries.
Finite Element Method and continuum elasticity
Multiscale modeling: QM + Continuum Elasticity + Structural Mechanics
Courses
Solving various simple ODEs and, preliminary quantum mechanical problems, and basic statistics.
Introduction to artificial intelligence
Machine learning, Natural Language processing, algorithm design.
Introduction to group theory for chemists
Symmetry elements, operations, and their basic properties, point groups, reducible and irreducible represents, vibrational spectroscopy.
Introduction to Finite Element Method
Classification of differential operators, self-adjoint positive definite operators, weighted residual methods, the Rayleigh–Ritz method, solving ODEs using FEM.