Profile Details

Create Project

★★★★★

☆☆☆☆☆

USD 40 /hr

★★★★★

☆☆☆☆☆

Hire Md.Rifat K.

Bangladesh

USD 40 /hr

Computational Materials Researcher | DFT, Scientific Python, ML & Simulation

Profile Summary

I am a computational materials researcher and scientific Python engineer with experience in atomistic simulation, density functional theory (DFT), machine learning, scientific data analysis, and research software development. My work focuses on using computational modelling and reproducible software workflows to solve problems in materials science, energy materials, catalysis, solid-state systems, and engineering research. I have hands-on experience with Quantum ESPRESSO, ASE, Python, machine learning, NEB/CI-NEB workflows, Monte Carlo simulation, optimization, scientific data processing, and research automation. My research and engineering work includes DFT-based materials studies, active-learning workflows for structure exploration, scientific Python libraries for transition-state calculations, machine-learning pipelines for materials datasets, and simulation-based decision-support systems. I place strong emphasis on validation and reproducibility. Where applicable, I evaluate work across four areas: scientific correctness, software correctness, numerical robustness, and provenance/reference validation. I can support projects involving: • Computational materials research • DFT and Quantum ESPRESSO workflows • Scientific Python development • Materials data analysis and machine learning • Atomistic simulation and ASE workflows • NEB / CI-NEB calculations and post-processing • Monte Carlo simulation and optimization • Literature review and technical research • Scientific data visualization and reporting • Research workflow automation • Validation and reproducibility of computational studies I am particularly interested in projects where scientific reasoning and reliable computational implementation are both important.

Subject Matter Expertise

• ☆ Surface Science
• ☆ Materials Science & Engineering
• ☆ Nanotechnology & Nanomaterials
• ☆ Molecular Engineering
• ☆ Physical Chemistry
• ☆ Chemoinformatics
• ☆ Electrochemistry
• ☆ Nanotechnology
• ☆ Quantum Chemistry
• ☆ Theoretical Chemistry
• ☆ Computational Chemistry
• ☆ Semiconductors
• ☆ Chemical Engineering
• ☆ Data Analysis
• ☆ Computer Simulation/Computational Modeling
• ☆ Data Processing
• ☆ Cluster Analysis
• ☆ Machine Learning
• ☆ Data Cleaning
• ☆ Artificial Intelligence
• ☆ Renewable Energy

Services

• Writing
• Research
• Consulting
• Product Development

Writing Technical Writing, Copywriting, Creative Writing, Audio Transcription, General Proofreading & Editing, Translation

Research Gap Analysis, Scientific and Technical Research, Systematic Literature Review, Secondary Data Collection

Consulting Scientific and Technical Consulting

Product Development Concept Development, Packaging Design, Prototyping, Reverse Engineering

Work Experience

Co-PI

RIC-SAU

November 2024 - Present

Research Assistant

Dhaka University of Engineering & Technology

September 2023 - November 2026

Graduate Research Assistant / Research Assistant

Dhaka Univarsity of Engineering & Technology

January 2023 - September 2025

Education

Bachelor of Chemical Engineering

Dhaka University of Engineering and Technology - Bangladesh

February 2020 - September 2025

Chemical Engineering (Chemical Engineering)

Dhaka University of Engineering & Technology

February 2020 - March 2025

Certifications

• Claude Academy: Claude 101

  Anthropic

  https://academy.claude.com/verify/19b7ee829338b44296ec2ef438fad4df

  August 2026 - Present

• Certificate of completion: Claude code 101

  Anthropic

  https://verify.skilljar.com/c/om7imhx72hbe

  August 2026 - Present

• Claude Academy: Introduction to Claude Cowork

  Anthropic

  https://academy.claude.com/verify/657a99c7ee69212c37eec54a912c1552

  August 2026 - Present

• Quantum Espresso

  udemy

  https://drive.google.com/file/d/1oK3wjKRV-F8tEMToKnZznYpskEYlVsqk/view?usp=drivesdk

  January 2024 - Present

Publications

PREPRINT

Md. Rifat Khandaker, Ali Ghiami-Shomami, Mohammad Asaduzzaman Chowdhury (2026). NEBwalk: A transparent and calculator-agnostic framework for reproducible nudged elastic band workflows with machine-learned potentials and firstprinciples calculators .

JOURNAL ARTICLE

Md. Rifat Khandaker, Mohammad Asaduzzaman Chowdhury, Sujan Hossain (2026). Packing efficiency governs CO₂/H₂ selectivity in machine-learning-screened metal–organic frameworks . Digital Discovery.

Md. Rifat Khandaker, Md. Rifat Khandaker, Md. Rifat Khandaker (2024). Physical and Electrochemical Performances of Novel Tellurium Composite Films as Anode Applications in Energy Storage Systems . Heliyon.

Md. Rifat Khandaker (2024). Surface topography and surface morphology of graphene nanocomposite by FESEM, EDX and AFM analysis . Surface topography and surface morphology of graphene nanocomposite by FESEM, EDX and AFM analysis.