پروژه DFT (مهندسی شیمی)

انجام پروژه DFT برای یک پروژه تحقیقاتیه رشته : مهندسی شیمی برای این پروژه به کسی نیاز دارم که قبلا تو این زمینه کار کرده باشه و ترجیحا مقاله تو همین زمینه داشته باشه - I am working on a research project involving Density Functional Theory (DFT) simulations for nanozymes and need support in setting up and running these simulations using VASP. The work involves preparing input files, optimizing crystal structures, and performing adsorption energy calculations. Key Tasks:Download crystal structures and prepare necessary input files (INCAR, POSCAR, POTCAR, KPOINTS).Run geometry optimizations and create slab models for surface studies.Perform adsorption energy calculations for specific molecules on the surfaces.Provide a report summarizing the results and methodology used.Requirements:Experience with DFT simulations and VASP.Ability to generate input files and conduct surface adsorption studies.Access to necessary software and computational resources.Deliverables:Optimized structures, slab models, and adsorption energy calculations.A brief report outlining the results and steps taken.