Gold nanoparticle A Mackay icosahedron of 1,415 gold atoms with a thiolate shell. Built model.
Service 03
DFT and quantum chemistry
Density functional theory for drug molecules and materials: optimised geometries, frontier orbitals, electrostatic potential maps and reactivity descriptors, ready for your paper. About 2 days per molecule.
What we do
The work, step by step
- 01
Geometry optimisation and frequencies
Minimum-energy structures confirmed by frequency analysis, with no imaginary frequencies.
- 02
Frontier molecular orbitals
HOMO and LUMO energies, the HOMO–LUMO gap and orbital plots.
- 03
Molecular electrostatic potential
MEP surfaces that show where a molecule is likely to interact or react.
- 04
Global reactivity descriptors
Chemical hardness, softness, electronegativity, chemical potential and electrophilicity index.
- 05
Materials
Electronic properties for photocatalysts, perovskite solar cell materials and other functional materials.
You receive
- Optimised structures (XYZ)
- Energies and a descriptor table
- HOMO, LUMO and MEP figures
- Input and output files
- A written methods and results section
Typical turnaround
2 days per molecule
Counted from the day we receive your files. Larger studies get their own timeline with the quote. All turnaround times
Tools
ORCA for DFT, with standard functionals and basis sets chosen for your system and agreed before the run.
Who works on it
Vitalis Mbayo · Shoaib Siddique, PhD, with the BioInfoX research team. We take full responsibility for every analysis we perform.
Start
Send us your system and your question.
Structures, sequences or data, your research question and your deadline. We reply with the scope, the timeline and a quote.