Service Overview
Investigate the electronic properties, stability, and reactivity of molecules using quantum chemical calculations.
What this service is
Density Functional Theory (DFT) analysis is a quantum chemistry approach used to study the electronic structure of molecules and materials. It predicts molecular geometry, electronic distribution, frontier molecular orbitals, chemical reactivity, and various physicochemical properties that are difficult to obtain experimentally.
How it helps you
This service helps researchers working in medicinal chemistry, natural products, materials science, catalysis, nanotechnology, agrochemicals, and environmental chemistry. It provides valuable insights into molecular stability, reactivity, charge distribution, and reaction mechanisms, supporting compound optimization and structure–activity interpretation.
What you receive from us
You receive optimized molecular geometries, HOMO-LUMO analysis, molecular electrostatic potential (MEP) maps, global reactivity descriptors, Mulliken or Natural Population Analysis (when applicable), frontier orbital visualization, and scientific interpretation of the calculated electronic properties. Each project is delivered within a maximum of one week. You receive a complete publication-ready scientific report including Materials and Methods, Results, Discussion, References, clear tables, highquality figures when applicable, and full follow-up until publication, including support with reviewer comments and journal responses.
Service advantages
- HOMO-LUMO and electronic property analysis
- Molecular stability and reactivity prediction
- we perform analysis in max 1-week
- we follow up until publication , any reviews pr questions we can revise and replay
- Useful for drug discovery, materials science, and catalysis
- Publication-ready report within one week plus full journal follow-up
- you receive a complete report , material and method . result , discussion and references with publishable resolution figures