I will perform dft calculations and ab initio molecular dynamics

Are you looking for a PhD-level computational chemist to analyze, predict, or optimize new materials? Look no further. I specialize in quantum chemistry simulations, computational chemistry and density functional theory (DFT) calculations to help you understand material properties at the atomic scale.

Whether you are working on catalysts, energy storage, polymers, or advanced alloys, I deliver precise, publication-ready computational insights.

What I Can Calculate & Model:

• Electronic Properties: HOMO-LUMO gaps, band structures, and density of states (DOS).
• Structural Optimization: Minimum energy conformations, lattice parameters, and phase stability.
• Spectroscopic Predictions: IR, Raman, UV-Vis, and NMR spectrum simulation.
• Thermodynamic Data: Gibbs free energy, enthalpy, and reaction pathway kinetics.
• Molecular Dynamics

What You Will Receive:

1. Clean, raw output files (.log, .out, .xyz, or .vasp).
2. Comprehensive summary report explaining the physical insights.
3. High-resolution 3D molecular visualizations.

Please contact me before placing an order to discuss your project requirements, computational cost, and expected timeline.