Exascale materials modelling vacancy

We are looking for a postdoc to join the Computational Chemistry Group at STFC Daresbury Laboratory to work on multiscale materials ...

Py-ChemShell 2021 released

We are delighted to announce the release of Py-ChemShell 2021 (v21.0), the third beta release of the Python-based version of ChemShell.

Geometry optimisation based on machine learning

Johannes Kästner's group at the University of Stuttgart have extended DL-FIND to use Gaussian-process regression (GPR) to search for ...

Py-ChemShell 2020 released

We are delighted to announce the release of Py-ChemShell 2020 (v20.0), the second beta release of the Python-based version of ChemShell.

QM/MM simulations help to resolve the sodium pumping mechanism of a light-driven ion transporter

QM/MM simulations help to resolve the sodium pumping mechanism of a light-driven ion transporter

Krokinobacter eikastus rhodopsin 2 (KR2) is a light-driven sodium pump that actively transports small cations across cellular ...

QM/MM studies of molybdenum and vanadium nitrogenases

QM/MM studies of molybdenum and vanadium nitrogenases

The iron-molybdenum (FeMoco) and iron-vanadium cofactors (FeVco) in the molybdenum/vanadium nitrogenase enzymes catalyze the reduction ...

Defects in the wide gap semiconductor GaN

Defects in the wide gap semiconductor GaN

GaN is a wide gap semiconductor that is a crucial component of blue light emitting diodes (LEDs), which are essential for solid state ...

In memory of Walter Thiel

In memory of Walter Thiel

We were deeply shocked and saddened to hear that our colleague, friend and mentor Prof. Walter Thiel passed away last month.

Determining the energy band alignment between different TiO2 polymorphs

Determining the energy band alignment between different TiO2 polymorphs

TiO2 is a key material for photocatalytic water splitting, where it has been found that samples composed of mixtures of the anatase ...

Nitrite binding in three-domain haem-Cu nitrite reductase

Nitrite binding in three-domain haem-Cu nitrite reductase

Copper-containing nitrite reductase enzymes (CuNiRs) play a key role in the global nitrogen cycle by reducing nitrite (NO2−) to nitric ...

Understanding how oxygen vacancies affect conductivity in transparent conducting oxides

Understanding how oxygen vacancies affect conductivity in transparent conducting oxides

The role of oxygen vacancies in the transparent conducting oxides (TCOs) In2O3, SnO2 and ZnO has remained controversial, with some ...

Water formation in the interstellar medium

Water formation in the interstellar medium

Chemical reactions in the interstellar medium occur at low temperature, often on ice surfaces. T

Unravelling of the reaction mechanism and tunnelling contributions in Taurine Dioxygenase

Unravelling of the reaction mechanism and tunnelling contributions in Taurine Dioxygenase

The biochemical turnover of taurin is catalysed by taurine dioxygenase, aided by molecular oxygen and alpha-ketogluterate.

Highlight your research on this site!

If you've used ChemShell in published research, we would like to highlight it on this page and on our Twitter feed to help publicise ...

Py-ChemShell 2019 released

We are pleased to announce Py-ChemShell 2019 (v19.0), the first beta release of the Python-based version of ChemShell.

ChemShell redevelopment work published

ChemShell redevelopment work published

The project to redevelop ChemShell as a python-based program has been published in the Journal of Chemical Theory and Computation.