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Hire Anand R.

Korea, South

DFT & Computational Materials Scientist | VASP, Quantum ESPRESSO, Energy Materials (with 10+ years of experience)

Profile Summary

I am a postdoctoral researcher in computational materials science with strong expertise in density functional theory (DFT), molecular dynamics, and machine-learning-assisted materials design. I have extensive hands-on experience using VASP and Quantum ESPRESSO for studying advanced functional materials, including energy storage and conversion materials, electrocatalysts for oxygen reduction and evolution reactions (ORR/OER), CO₂ capture materials, and ultra-high-temperature ceramics. My research involves designing and analyzing doped graphene-based systems, single-atom catalysts, metal–organic frameworks (MOFs), and ceramic materials under extreme environments. I routinely work on adsorption energetics, electronic structure analysis (DOS/PDOS, charge analysis), reaction mechanisms, and structure–property relationships, integrating first-principles calculations with data-driven and machine learning approaches for materials screening. I provide consulting services focused on DFT workflow optimization, computational strategy development, interpretation of simulation results, and research project design for academic and industrial clients. In addition, I assist with manuscript preparation, technical writing, and responding to peer-review comments in materials science and computational chemistry. I hold a PhD in materials science and currently conduct postdoctoral research at a leading research university.

Subject Matter Expertise

• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Machine Learning

Services

• Writing
• Research
• Data & AI

Writing Technical Writing, Copywriting, Audio Transcription, Translation

Research Fact Checking, Gap Analysis

Data & AI Predictive Modeling

Work Experience

Senior researcher

Seoul national university

November 2023 - Present

Post doctoral fellow

Myongji University

October 2020 - October 2023

Post doctoral fellow

IIT Bombay

June 2018 - September 2020

Education

Phd (SRM Institute of science and technology )

SRM Institute of Science and Technology

January 2014 - May 2018

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Rajkamal Anand, Songchang Liu, Jongkyung An, Gun Jin Yun (2026). Computational insights into atomic oxygen-driven processes in titanium carbide: from early oxidation to damage onset and mitigation strategies . Applied Surface Science.

Rajkamal Anand, K. M. Mithra, Prakash Govindaraj, S. Susanna Victoria Backiyaleela, Hern Kim, S. Sinthika (2026). Heteroatom-tuned σ–π orbital reorganization enables efficient oxygen reduction and evolution of electrocatalysis beyond noble-metal catalysts . Journal of Materials Chemistry A.

Rajkamal Anand, Selvam Seena, Samson Susanna Victoria Backiyaleela, Selvarajah Sinthika, Vairathevar Sivasamy Vasantha (2025). An Eco-Friendly and Cost-Effective Strategy for the Synthesis of High-Purity MXene . The Journal of Physical Chemistry C.

Anand Rajkamal, Seunghwan Kwon, Jongkyung An, Gun Jin Yun (2025). Mechanisms of oxycarbide formation on ZrC, HfC, and TaC surfaces during early oxidation: Insights from computational simulations . Ceramics International.

Anand Rajkamal, Anteneh F. Baye, Hern Kim (2023). H3BO3-assisted biomass carbon with stable graphitized N-species for efficient detection and treatment of 4-nitrophenol contaminant . Journal of Cleaner Production.