I will do dft simulations for molecules and reactions

Pakistan

I speak Pashto, English, Urdu

Computational Chemist DFT Analysis Gaussian Materials Studio Expert

I am a Computational Chemist specializing in DFT analysis for Drug Synthesis and Catalysis. I help synthetic chemists and R&D teams rationalize reaction mechanisms and optimize synthetic routes. By ca...

About this Gig

Expert DFT Calculations and Quantum Chemical Analysis

Are you looking for high-precision quantum chemical data? I provide professional Density Functional Theory (DFT) services for researchers and industrial projects. I specialize in calculating molecular properties and reaction mechanisms with scientific rigor.

My Software & Code Stack:

Engines: Proficient in Gaussian, GAMESS, and ORCA.
Pre-Processing: Precise 3D modeling using Avogadro and GaussView.
Methodology: Routine use of the B3LYP functional with 6-31G(d,p) basis sets for optimal accuracy.
Deep Analysis: Advanced wavefunction analysis using MultiWFN.

Services Offered:

Geometry Optimization: Finding global minima and transition states.
Frequency Analysis: IR/Raman spectra and stationary point verification.
Thermochemistry: Gibbs Free Energy, Enthalpy, and Entropy.
Electronic Properties: HOMO-LUMO gap, NBO analysis, and AIM (Atoms in Molecules).
Spectroscopy: TD-DFT for UV-Vis and excited state transitions.

Deliverables:

You will receive all raw .com, .log, and .chk files, high-resolution 3D visualizations, and a concise summary report.

Note: Please message me before ordering to discuss molecular system.