New methods in ChemShell enable the calculation of QM/MM IR and Raman spectroscopic signatures for molecular and materials systems. Read more: chemshell.org/qmmm-ir-raman/ #ChemShellHighlights

ChemShell has been used to investigate the effect of solvent on the reactivity of copper-exchanged zeolites for selective catalytic reduction of dangerous NOx species produced by fossil fuel combustion. For more details see: chemshell.org/nh3-scr-solven… #ChemShellHighlights

QM/MM calculations with ChemShell have been used to help develop an improved interatomic potential for CeO2. For more details see: chemshell.org/ceo2-interatom… #ChemShellHighlights

ChemShell QM/MM calculations have helped unravel the mechanism of a light-driven sodium pump. The results, published in Nature, provide direct insight into the dynamics of ion transport across cellular membranes. For more details: chemshell.org/sodium-pump-me… #ChemShellHighlights

ChemShell QM/MM calculations reveal resting states, ligand identities and binding states in molybdenum and vanadium nitrogenases: chemshell.org/molybdenum-van… #ChemShellHighlights

Defects in the wide gap semiconductor GaN: chemshell.org/gan-defects #ChemShellHighlights