DFT Methods
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.
Research Blog
Computational chemistry in practice
DFT methodology, benchmark studies, workflow tutorials, and quantum chemistry platform notes from the Qchemvyx team. Written by computational chemists, for computational chemists.
Blog posts
Benchmarks
B3LYP-D4 vs ωB97X-D for Cross-Coupling Barrier Heights
Benchmark study comparing two leading hybrid functionals across 40 Pd-catalyzed reactions.
Tutorial
From SMILES to DFT Energy in One API Call
Step-by-step tutorial using the Qchemvyx Python SDK to submit an optimization from SMILES and retrieve thermochemical results.
Catalyst Design
Using Activation Energy Rankings to Prioritize Catalyst Synthesis
How computational teams use DFT-computed ΔG‡ rankings to reduce lab synthesis from 200 candidates to 12 priority targets.
DFT Methods
D3 vs D4 Dispersion Corrections: When Does It Matter?
A practical comparison of Grimme D3 and D4 dispersion corrections for noncovalent interaction energies and conformational energies.
Benchmarks
GMTKN55 Barrier Heights: Which Functional Should You Use?
Systematic analysis of BH76 and BHPERI barrier height accuracy across 8 DFT functionals on Qchemvyx infrastructure.
Tutorial
Setting Up Your First NEB Calculation: A Complete Guide
How to correctly define endpoint geometries, choose the number of NEB images, and set climbing-image parameters for reliable TS location.
DFT Methods
SMD vs PCM: Accuracy of Implicit Solvation for Reaction Free Energies
Comparative study of SMD and IEFPCM solvation model accuracy across 30 reactions in polar aprotic and protic solvents.
Catalyst Design
Computational Insights into Pd(0) Oxidative Addition: Mechanism and Ligand Effects
DFT study of the oxidative addition mechanism across 15 Pd(0)L₂ complexes with varied phosphine and NHC ligands.
DFT Methods
Treating Open-Shell Singlets with Broken-Symmetry DFT: Setup, Pitfalls, and Spin Projection
A practical guide to broken-symmetry DFT for biradical and diradical species: initial guess strategies, spin contamination correction, and Yamaguchi spin projection.
Tutorial
Basis Set Selection for Practical DFT: When 6-31G* Is Enough
A practitioner's guide to choosing between STO-3G, 6-31G*, 6-311G++, and aug-cc-pVTZ based on the property of interest and acceptable error.
Tutorial
From Arrhenius to Eyring: Connecting DFT Activation Energies to Measurable Rate Constants
How to convert computed activation energies and Gibbs free energy barriers into pre-exponential factors and rate constants for comparison with experiment.
DFT Methods
Spin State Energetics in Transition Metal Complexes: Challenges and Practical Solutions
Common pitfalls in computing spin-state energy differences for Fe, Co, Ni, and Mn complexes, and how to set up calculations correctly.