Why DFT Outperforms ML Force Fields for Transition State Location
A systematic comparison of NEB-DFT vs. machine learning interatomic potentials for reaction barrier calculation on 60 elementary steps.
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Research Hub
Computational chemistry — methodology, benchmarks, and applied tutorials
Technical whitepapers, benchmark validation reports, and practitioner-oriented guidance on applying DFT to catalyst design, process chemistry, and materials discovery. Written for computational chemists, not for general audiences.
Whitepapers
Technical reference documents
Whitepaper
Transition State Theory for Catalyst Optimization: A Practical DFT Guide
Covers NEB methodology, barrier height accuracy, and practical workflow for multi-step catalytic cycles in cross-coupling chemistry.
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Benchmark Report
GMTKN55 Benchmark Validation Report: Qchemvyx Platform v0.9
Full MAE tables across 55 benchmark subsets. B3LYP-D4, ωB97X-D, PBE0-D3 versus CCSD(T)/CBS reference values.
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Technical Note
Choosing the Right Functional for Transition Metal Chemistry
Guidance on functional selection for 3d, 4d, and 5d metals. When to use ωB97X-D vs B3LYP-D4 vs M06-2X and common pitfalls.
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Research Blog
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Latest posts
B3LYP-D4 vs ωB97X-D for Cross-Coupling Barrier Heights
Benchmark study comparing two leading hybrid functionals across 40 Pd-catalyzed oxidative addition, transmetalation, and reductive elimination reactions.
Read →From SMILES to DFT Energy in One API Call
Tutorial: how to submit a single-structure optimization from a SMILES string through the Qchemvyx Python SDK and retrieve thermochemical results.
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