Get the full picture of your reaction
ChemShell lets you model complex chemical systems with efficient methods that scale from your desktop to massively parallel supercomputers.
The best of both worlds
ChemShell combines highly accurate quantum mechanical calculations with a fast molecular mechanical environment (QM/MM) to focus your computing resources where you need them most.
Plug and play
ChemShell lets you mix and match your favourite quantum and classical packages and takes care of all communication and data handling between them. No interface? No problem! You can integrate a new package with one simple script.
Advanced materials modelling
ChemShell provides tools for investigating defects, localised electronic states, sorbed species and catalytic reactions on surfaces, with models for covalent and ionic systems.
Get the answers you need
ChemShell provides a suite of advanced modelling methods for geometry optimisation, energy surface mapping, molecular dynamics, monte carlo, free energy methods, excited states and more, all available for quantum, classical and hybrid QM/MM calculations.
Everything’s a script
Forget arcane input files and fiddly geometry specifications. ChemShell lets you take control with its new Python-based user interface. Python is easy to learn, easy to write, and incredibly powerful.
Latest news
PhD studentship on high temperature superconductivity
A PhD studentship is available at University College London for a project to model high temperature superconductors using ChemShell.
Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over Cu-CHA zeolite
The NH3-SCR reaction mechanism on Cu-CHA has been studied using QM/MM calculations and DRIFTS spectroscopy to investigate solvent effects.
QM/MM calculations assist the development of a robust shell-model interatomic potential for CeO2
A novel strategy that employs accurate ionic polarisabilities, defect structures, and formation energies calculated by the QM/MM ...
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