I will perform dft calculations and quantum chemistry analysis

I will perform density functional theory calculations for small molecules and deliver organized outputs, clear visualizations, and a concise technical report.

Available work includes geometry optimization, frequency calculations, HOMO-LUMO and frontier-orbital analysis, molecular electrostatic potential maps, thermochemical properties, simulated IR spectra, conceptual-DFT descriptors, and comparison of related structures. The method, basis set, charge, multiplicity, solvent model, and requested properties will be agreed before work begins.

Please contact me before ordering. Send the molecular structure, preferred file format, charge and multiplicity if known, required level of theory, and the purpose of the study. Large or unusual systems may require a custom offer.