FLUXMATERIA — ELECTRON TRANSFER

Marcus theory with quantum tunneling.

First-principles tunneling corrections from FLUX geometry. Through-bond decay constant matches literature ranges. 26/26 validation tests pass. ~150ms per donor-acceptor pair.

Schedule Demo See Full Benchmark

The Breakthrough

26/26
Tests Pass
5 validation categories
2-3x
Tunneling Enhancement
Over classical Marcus
Literature
Decay constant match
Validated against literature ranges
~150ms
Per Pair
Full pipeline

Fully auditable. Every tunneling correction traceable to FLUX geometry.

FluxMateria vs. Established Methods

Head-to-head comparison on electron transfer

Metric FluxMateria Classical Marcus DFT-Based ET Winner
Tunneling Correction Yes (FLUX κ) No Varies FluxMateria
Speed ~150ms ~150ms Hours-days FluxMateria
Decay constant provenance First-principles Empirical fit Computed FluxMateria
Parameters Fitted 0 0 Many Tie (FM/Marcus)
Regime Coverage All 3 All 3 All 3 Tie
View Full Methodology & 26 Tests →

Capabilities

⚡

Marcus Rate Constants

Full Marcus theory implementation: driving force, reorganization energy, electronic coupling, rate constant.

🌊

Quantum Tunneling

FLUX tunneling correction κ from vacuum geometry. 2-3x enhancement over classical Marcus at room temperature.

🔗

Electronic Coupling

Superexchange decay constant derived from FLUX geometry. No fitted coupling parameters.

🎯

Regime Classification

Automatic normal/activationless/inverted region detection. Color-coded visualization in the UI.

📊

Marcus Parabolas

Interactive donor/acceptor parabola visualization. 100-point reaction coordinate chart.

🧪

Reorganization Energy

Inner (bond distortion) + outer (solvent) decomposition from FLUX formulas.

Typical workflow

1

Input

Donor + Acceptor SMILES

2

Orbitals

HOMO/LUMO energies

3

Energetics

ΔG°, λ, HDA

4

Rate

Marcus + FLUX tunneling

5

Classify

Normal / Activationless / Inverted

6

Visualize

Marcus parabolas + export

Enterprise Applications

Battery materials

Evaluate electron transfer rates between electrode materials and electrolyte species. Optimize charge/discharge kinetics.

Photovoltaics

Screen donor-acceptor pairs for organic solar cells. Predict charge separation rates and Marcus regime.

Catalysis

Understand electron transfer steps in catalytic cycles. Predict tunneling enhancements for proton-coupled ET.

OLED design

Evaluate charge injection and recombination rates. Screen emitter/host combinations for inverted-region effects.

Biological electron transfer

Model electron transfer in proteins. Through-bond decay constant matches literature values.

Beta — Actively Improving

26/26 validation tests passing. Tunneling corrections verified against literature.

Current status:

  • ✓ Marcus rate constants with FLUX tunneling (26/26 tests)
  • ✓ Through-bond decay constant within literature range
  • ✓ Through-space decay constant within literature range
  • ✓ All three Marcus regimes validated
  • ✓ Marcus parabola visualization
  • ✓ Export: CSV, JSON, XLSX, PDF

Pilot Evaluation

Prove value on your own donor-acceptor systems — fast, scoped, and reproducible.

30-day paid evaluation

You supply 10-30 donor-acceptor pairs in the current supported scope. We return Marcus rate constants with FLUX tunneling corrections, regime classifications, and a short report highlighting wins, ambiguities, and out-of-scope cases.

  • Deliverables: predictions + rationale + summary report
  • Reproducible: inputs, settings, and outputs logged per case
  • Fast start: first results typically in days, not weeks

Request access

We'll confirm scope fit and set up a pilot workspace.

Schedule Demo Request Pilot Access
Patent pending on core engines. NDA available for evaluations.

Accelerate your electron transfer research

26/26 tests pass. First-principles tunneling. Interactive-scale runtimes (~150ms per pair).

Schedule Demo Request Pilot Access