Battery Electrolytes
Oxidation/reduction stability window, HOMO/LUMO gaps, ionic solvation energies, desolvation barriers for Li/Na-ion electrolyte screening.
Use Case · Materials Discovery
High-throughput electronic structure for functional materials screening
Battery electrolytes, polymer additives, solid-state materials — screen hundreds of candidates for electronic, optical, and thermodynamic properties at DFT accuracy.
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Applications
Materials classes we currently support
Polymer Additives
Antioxidant efficiency (bond dissociation energies), radical scavenging potential, interaction energies with polymer matrix — SMILES-based library screening.
Solid-State Materials
Periodic DFT (PBE/HSE06) for band gap prediction, formation energies, surface adsorption energies. CIF input, POSCAR/CONTCAR output.
Organic Semiconductors
HOMO/LUMO alignment, reorganization energies, charge transfer integrals for OPV and OLED applications. Time-dependent DFT excited states (TD-DFT).