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I will perform dft calculations and molecular modeling for your research
Computational Chemist, DFT and Molecular Modeling
PhD candidate in computational chemistry at a QS top-150 university. I run DFT calculations with CP2K for both molecules and periodic materials: geometry optimization, HOMO/LUMO and orbital analysis, ...
About this Gig
Need DFT calculations for your paper or reviewer response? I'm a computational chemist, and I deliver publication-ready results, not just raw output files.
What I can calculate (CP2K, open-source and license-clean):
- Geometry optimization and frequency analysis
- HOMO/LUMO energies, energy gap and orbital plots
- Electrostatic potential (ESP) maps
- UV-Vis (TDDFT) and IR spectra
- Reaction energies and transition states (NEB)
- Periodic systems: COFs/MOFs, surfaces, adsorption energies, band structure and DOS
What you get:
- High-resolution figures ready for your manuscript
- A clear summary of the results
- A methods paragraph you can paste into your paper
- Input/output files on request
Common uses: answering reviewer comments, supporting experimental data, and research projects.
Please message me before ordering with your structure (SMILES, structure file, or a drawing) and what you need, so I can confirm scope and timeline.
All your data is kept confidential.
Service type:
Research
Language:
English
Delivery style preference
Please inform the freelancer of any preferences or concerns regarding the use of AI tools in the completion and/or delivery of your order.
Academic work to be done for you, is unethical since it violates most schools’ Honor Codes.
Asking sellers to prepare homework/academic works on your behalf is against Fiverr’s Community Standard and may lead to your account being disabled.
FAQ
What do I need to provide?
Your structure as SMILES, an .xyz/.mol/.cif file, or a clear drawing, plus the properties you need. If you have a preferred functional or basis set, tell me; otherwise I will recommend one suited to your system.
Which software do you use?
I use CP2K, an open-source DFT package that handles both molecules and periodic systems. Figures are made with standard visualization tools, and I can share the input and output files on request.
