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A visualisation of V2O5 in reference to the 25.0 release codename Vanadium

Py-ChemShell 2025 released

We are delighted to announce the release of Py-ChemShell 2025 (v25.0), the latest release of the Python-based version of ChemShell.
Visualisation of alternative crosslink structures between haem and lysine in the enzyme McP460

Identifying an unusual structural feature in a cytochrome P460 enzyme

Structural and computational studies indicate the presence of a haem-lysine double crosslink in Methylococcus capsulatus cytochrome P460.
Ceria defect heterogeneity

Surface-driven electron localisation and defect heterogeneity in ceria

Multiscale calculations and experiment provide insight into the defect chemistry of ceria.
Visualisation of TiO2 in reference to the 23.0 release codename Titanium

Py-ChemShell 2023 released

We are delighted to announce the release of Py-ChemShell 2023 (v23.0), the latest release of the Python-based version of ChemShell.
Visualisation of a gold atom interacting with defective and pristine diamond surfaces

Stability of single gold atoms on defective and doped diamond surfaces

QM/MM calculations show that surface defects (vacancies and dopants) promote the stability of single gold atoms on diamond.
A front cover from the journal Phys Chem Chem Phys highlighting our recent ChemShell perspective article.

ChemShell featured on PCCP cover

Our recent Perspective article on ChemShell is highlighted on the cover of the latest issue of Phys. Chem. Chem. Phys.
ChemShell developer vacancy at STFC [closed]

ChemShell developer vacancy at STFC [closed]

An open ended position is available at STFC to join the team developing ChemShell.
Computed IR spectrum for ammonia absorption in SSZ-13

Computational infrared and Raman spectra by hybrid QM/MM in ChemShell

New functionality in ChemShell enables the calculation of QM/MM infrared and Raman spectra for molecular and catalytic materials systems.
An illustration of the QM/MM models described in the PCCP perspective on modelling of catalytic systems with ChemShell

Multiscale QM/MM modelling of catalytic systems with ChemShell

A new PCCP Perspective is available covering recent ChemShell development and applications work for modelling catalysis.
PhD studentship on high temperature superconductivity [closed]

PhD studentship on high temperature superconductivity [closed]

A PhD studentship is available at University College London for a project to model high temperature superconductors using ChemShell.
An illustration of the NH3-SCR catalytic cycle in Cu-CHA.

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.
An illustration of Mott-Littleton and QM/MM models of CeO2 used in the development of a novel interatomic potential.

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 embedded-cluster approach in developing a shell-model potential for CeO2.
Team member