Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Molecular dynamics with coupling to an external bath

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COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

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A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

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Charge equilibration for molecular dynamics simulations

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On the development of proton conducting polymer membranes for hydrogen and methanol fuel cells

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