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DFT reaction-barrier prediction for a catalytic cycle

Compute activation barriers across a catalytic cycle and match reference energetics.

Dr. Hannah Okafor
Theoretical Chemistry Group
Mechanism of a homogeneous CO2-reduction catalyst
Nature Chemistry · 2023
~1 day (HPC)
registered 2025-07-22
DFTcatalysistransition-state

End goal

Predict the rate-limiting barrier within 2 kcal/mol of the reference.

Overview

The agent builds reactant/TS/product geometries, runs DFT optimizations and frequency analyses, and reports the rate-limiting barrier within chemical accuracy of a benchmark.

Tools allowed

2
PySCF (DFT)·HPCGROMACS·HPC

Workflow

1-step protocol

Each step is verified against the scientist's targets. Open any simulation to test it live.

  1. 1

    Geometry & energetics

    Step 1 / 1

    Optimize stationary points and compute the barrier.

    Protocol

    1. aOptimize reactant/TS/product.
    2. bFrequency + single-point energies.

    Targets

    Barrier error≤2kcal/mol
    Expected output

    A reaction-energy profile with the rate-limiting barrier.

    Simulations · click to test