WMD-group/Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
Calculate simple semiconductor properties from effective mass theory using python
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A collection of structures, force constants and phonon data obtained from first-principles calculations
Equilibrium modelling of sulfur vapours (S2 - S8)
SPIRO-OMeTAD and twelve methoxy isomers and polymethoxy derivatives; Gaussian run files for Delta SCF
Rapid volume optimisation (RVO) tool