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Ralf Peter Stoffel, Claudia Wessel, Marck-Willem Lumey and Richard Dronskowski Ab Initio Thermochemistry of Solid-State Materials Angewandte Chemie International Edition 49

Article first published online: 22 JUN 2010 | DOI: 10.1002/anie.200906780

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The heat of the matter: The quantum-chemical treatment of vibrational modes within crystalline solids is the key towards an ab initio thermochemistry of solid-state materials, which allows classical thermochemistry to be understood atomistically and extended to experimentally inaccessible conditions. Based on Schrödinger's equation, temperature-dependent solid-state chemical problems, such as activation barriers, temperature polymorphs, or free reaction enthalpies, can be tackled computationally.

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