σ-profiles, explained
Practical, no-hype guides to σ-profiles, COSMO-RS, solubility prediction, and reproducible computational chemistry — written for the people who use these numbers to make decisions.
Audit-grade computational chemistry: provenance, reproducibility, and trust
A computed result you cannot reproduce or defend is a liability. What makes a σ-profile audit-grade — pinned recipes, provenance, and tamper-evidence.
Read the guide →Hydrogen-bond donors and acceptors, straight from the σ-profile
The wings of a σ-profile encode H-bond donor and acceptor capacity. How the donor/acceptor split is computed and why it matters for solubility and partitioning.
Read the guide →Choosing a DFT recipe for σ-profiles: functional, basis, and cavity
The three knobs that decide σ-profile quality — functional, basis set, cavity — and why a fixed, validated recipe beats ad-hoc choices.
Read the guide →σ-moments: compressing a σ-profile into features that predict
σ-moments turn the full σ-profile into a handful of numbers you can drop into a model. What each moment means and how to use them responsibly.
Read the guide →Predicting solubility from σ-profiles: what works and what doesn't
Solubility is activity coefficient times a melting term. Here's how σ-profiles give you the first half rigorously — and how to handle the second half honestly.
Read the guide →COSMO-RS explained, without the heavy math
COSMO-RS predicts liquid-phase thermodynamics from σ-profiles. A plain-language tour of the model, what it's good at, and where its limits are.
Read the guide →From SMILES to σ-profile: the full pipeline, step by step
What actually happens between typing a SMILES string and getting a σ-profile: 3D embedding, conformers, DFT, COSMO solvation, and surface integration.
Read the guide →What is a σ-profile? A practical guide for formulation and process chemists
A σ-profile is the fingerprint of how charge sits on a molecule's surface. Here's what it is, how to read one, and why it predicts solubility and partitioning.
Read the guide →Ready to generate one?
Paste a SMILES and get a σ-profile back — free converter for triage, reference-grade with signed provenance when it has to be defensible.