Quantum Chemistry & Electronic Structure Analysis
High-accuracy quantum mechanical (QM) calculations for biomolecular fragments, metal complexes, and advanced materials. From DFT studies to reaction mechanism analysis and force field parameterization support.
TSLab provides Quantum Chemistry and Electronic Structure Analysis services to investigate molecular properties, reaction mechanisms, and electronic behavior at the fundamental level.
Using state-of-the-art quantum mechanical methods (DFT, ab initio, semi-empirical), we deliver accurate, predictive insights for biomolecular systems, metal complexes, and advanced materials.
Our quantum analysis services are ideal for researchers and R&D teams requiring high-precision calculations beyond classical simulations.
Our Core Capabilities:
Electronic Structure Calculations
- Density Functional Theory (DFT)
- Ab initio methods (HF, MP2, post-HF where applicable)
- Semi-empirical methods
- Basis set benchmarking
Molecular Property Analysis
- HOMO–LUMO analysis
- Charge distribution (Mulliken, NBO, RESP, etc.)
- Electrostatic potential (ESP) mapping
- Dipole moment & polarizability
- Vibrational frequency analysis
- IR & Raman prediction
Reaction Mechanism Studies
- Geometry optimization
- Transition state (TS) search
- Intrinsic Reaction Coordinate (IRC)
- Reaction energy profiling
- Activation energy calculation
Metal & Coordination Systems
- Transition metal complexes
- Metal–ligand coordination
- Spin state analysis
- Oxidation state stability
- Catalytic reaction modeling
Materials-Oriented QM Analysis
- Cluster model calculations
- Surface reaction modeling
- Electronic properties of functional materials
Contact
Jl. Tamalate 3 no. 136 Makassaar
thl.sc.lab@gmail.com
6282333331270