Curriculum Vitae
Computational materials chemist studying charge-carrier behaviour in soft semiconductors with first-principles methods, molecular dynamics, and machine learning.
nikhil002.iitd(at)gmail.com · IIT Delhi, New Delhi, India · Google Scholar · ORCID
Education
PhD, Chemistry
2023 — present
Indian Institute of Technology DelhiAdvised by Prof. Dibyajyoti Ghosh. Computational materials design
for energy applications.
MSc, Chemistry
2021 — 2023
Indian Institute of Technology JodhpurAdvised by Dr. Rakesh Kumar Sharma. Thesis: chiral
calix[4]arene-appended organocatalysts for the asymmetric Strecker reaction.
BSc
2018 — 2021
Kishan Lal Public College, Indira Gandhi University, Haryana
Graduated with distinction.
Research Experience
Doctoral Researcher
2023 — present
Guide: Prof. Dibyajyoti Ghosh · IIT Delhi
Charge-carrier dynamics, defects, and excited-state processes in
halide perovskites and chalcogenides from first principles. Building
machine-learning-accelerated and high-throughput pipelines for materials discovery.
Master's Researcher
Jul 2022 — May 2023
Guide: Dr. Rakesh Kumar Sharma · IIT Jodhpur
Designed and synthesised chiral organocatalysts for asymmetric
synthesis.
Technical Skills
First principles
DFT · TDDFT · GW/BSE · Ab-initio MD · Non-Adiabatic MD ·
Phonon calculations
Codes
VASP · Quantum ESPRESSO · Gaussian · LAMMPS
Machine learning
Machine-learning force fields (MLFF / MLIP) · graph neural
networks (GNN) · neural network potentials · Random Forest · XGBoost · SVM · ANN ·
active learning · SHAP · feature engineering
Informatics
pymatgen · ASE · Materials Project API · high-throughput
screening
Programming
Python · Bash · MATLAB · Git · Linux / HPC
Honors & Awards
Kawazoe Best Poster Award
2026
4th International Conference on Materials Genome (ICMG-IV)
Young Researcher Award
2025
E-MRS Fall Meeting, Warsaw
Silver Award, Abstract Writing Competition
2024
In-house Symposium, Dept. of Chemistry, IIT Delhi
Best Poster Award
2023
In-house Symposium, Dept. of Chemistry, IIT Delhi