I will perform dft calculations and material simulations using castep

T
tausifahmadkhan
T
tausifahmadkhan
Tausif.A
perform dft calculations and material simulations using castep
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perform dft calculations and material simulations using castep
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perform dft calculations and material simulations using castepperform dft calculations and material simulations using castepperform dft calculations and material simulations using castep

About this gig

Welcome to your dedicated computational chemistry hub! 


If you need high-quality, publication-ready Density Functional Theory (DFT) simulations for your research article or thesis, you are in the right place. I specialize in modeling crystalline materials, metal oxides, and advanced compositesparticularly for energy storage, supercapacitors, and catalysis applications.


What I provide for your project:

Structural Modeling & Geometry Optimization

Electronic Properties (Band Structure, Density of States - DOS/PDOS)

Phase Stability & Adsorption Energy calculations

Advanced Crystal Visualization & High-resolution layout generation

Scientific Data Plotting & Graph Optimization


Software Stack:

BIOVIA Materials Studio (CASTEP) | VESTA | OriginPro


What you will receive:

1. Optimized structural geometry coordinates (.cif or native files)

2. Raw data arrays for all computed properties

3. Publication-grade graphs and plots 


Please message me with your specific crystal structures and required parameters BEFORE placing an order so we can discuss the computational scope and timeline!

  • Tool

    • Other

  • Chart type

    • Comparison
    • Distribution
    • Patterns
    • Relationship
    • Other

Get to know Tausif.A

Tausif.A

Computational Chemist and DFT Simulation Expert

  • FromPakistan
  • Member sinceNov 2020
  • Avg. response time1 hour

  • Languages

    English
Hello! I'm Tausif Ahmad Khan, a PhD Scholar at Beijing University of Chemical Technology (BUCT). I specialize in Computational Materials Science and advanced energy storage devices. My research focuses on nanomaterials, functionalized carbon aerogels, and heterostructure interfaces. I offer expert DFT calculations using CASTEP and Materials Studio, including geometry optimizations, band structures, PDOS, and charge density plots. Having worked at CIAC (CAS) and BUCT, I deliver the high data precision required for peer-reviewed journals. Message me to accelerate your research!