Get the answer, not a software project.
You have a chemistry question — which analog is more reactive, why two molecules bind, what a spectrum means. We run the quantum chemistry and hand you a clear, figure-rich report with the data behind it. No cluster to set up, no scripts to learn, no software to install. Run by a PhD computational chemist on our own validated engine.
Confidential by default · NDA on request · your structures never leave a private environment.
For teams who need the chemistry, not the headache
Small biotech and chemical R&D teams, medicinal chemists, and academic labs without an in-house computational specialist. When you need a quantum-chemistry answer for a decision — a synthesis route, an analog choice, a structure confirmation — but don't want to hire a comp-chem team or learn a heavyweight package, you hand it to us.
You get a report, not a log file
A concise PDF with the question, the method, the figures, the interpretation, and a plain-language conclusion — plus the raw output and structures so your team can reproduce or extend it.
Confidential & on-premise
Calculations run in a private environment — nothing is sent to a public cloud. Your IP and structures stay yours. NDA signed on request before you share anything.
Run by a domain expert
Every project is run and interpreted by a PhD computational chemist — not a black box. You get judgment on method choice and on what the numbers do and don't mean. Meet the chemist →
Three things we deliver best
Fixed-scope starting points below — most projects are quoted to fit. Each links to a worked, real-data example from our blog so you can see exactly the kind of output you'd receive.
- Frontier orbitals (HOMO/LUMO), electrophilicity index ω, Fukui / reactive-site maps
- Covalent-warhead tuning & ranking across a series
- Likely metabolic soft-spots (oxidation-prone sites)
- Substituent / electronic effects (Hammett-style trends)
- Deliverable: report + figures + data · 3–5 working days
- Non-covalent interaction energies (H-bond, π-stacking, halogen bond)
- Correlated methods (MP2 / DLPNO-CCSD(T)) with stated basis and BSSE error bars
- NCI / IGM real-space interaction surfaces you can show
- Bioisostere & fragment comparison for SAR decisions
- Deliverable: report + 3D figures + data · 5–8 working days
- IR / Raman vibrational spectra & assignment
- UV-Vis / excited states (TDDFT), photoswitch behaviour
- GIAO NMR shieldings for structure confirmation
- Triplets, spin-orbit coupling & phosphorescence (specialist)
- Deliverable: report + simulated spectra + data · 5–10 working days
Series, screening campaigns and ongoing work are quoted per project. Advisory / method-review available at a day rate; monthly retainers from €1,500/month for teams with recurring questions. Tell us your problem for a fixed quote.
The full toolbox, on request
Beyond the three packages, the same engine and expertise cover a wide range of molecular questions.
Structure & energetics
Geometry optimization & conformer ensembles · reaction thermochemistry (ΔG, barriers, rates) · tautomer & protonation-state ranking · relative stability across analogs · implicit-solvent (C-PCM) energetics · atomic charges (ESP / Mulliken / Löwdin) and electrostatic-potential maps.
Bonding & visualization
QTAIM topology (bond / ring / cage critical points) · orbital & electron-density maps for figures and talks · ESP-mapped molecular surfaces · σ-hole / halogen-bond analysis · publication-ready 3D renders and plots · method selection & second-opinion review on existing calculations.
From your question to your answer in three steps
Tell us the question
Send the structures (SMILES, a sketch, or a file) and what you're trying to decide. We reply with a clear scope, method, price and timeline — and sign an NDA first if you prefer.
We run the chemistry
We run the calculations on our own validated engine in a private environment, choosing the right method and basis for the question — and sanity-check the results before they reach you.
You get a clear report
A concise, figure-rich report with the conclusion in plain language, plus all raw data and structures. One round of follow-up questions included.
Honesty first
We tell you what quantum chemistry can and can't answer for your case before you pay. Many questions — relative reactivity, interaction strength, which form dominates, spectral assignment — are answered well and robustly. Some absolute numbers (e.g. absolute pKa, exact UV-Vis band positions) carry known systematic offsets; where that's true we say so up front and frame the result as a ranking or trend rather than a bench-matched single value. The underlying engine reproduces reference Hartree-Fock energies to ~1e-10 Hartree and is cross-checked against established codes — but our job is to give you a defensible answer to your decision, not a number without a caveat.
Have a molecule on your desk right now?
Send it over. We'll tell you whether quantum chemistry can answer your question — and give you a fixed quote — before you commit to anything.