Ab initio thermochemistry of solid-state materials

Angewandte Chemie - International Edition

Volumn 49, Issue 31, 2010, Pages 5242-5266

  Stoffel, Ralf Peter ^a   Wessel, Claudia ^a   Lumey, Marck Willem ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Density functional calculations; Phonons; Solid state chemistry; Thermochemistry; Transition states

Indexed keywords

AB INITIO; ATOMIC DISPLACEMENT; CRITICAL ANALYSIS; DENSITY FUNCTIONAL CALCULATIONS; DISPERSION RELATIONS; EXPERIMENTAL DETERMINATION; FUTURE CHALLENGES; OXYNITRIDES; PEROVSKITE-LIKE OXIDES; PRESSURE AND TEMPERATURE; SOLID STATE CHEMISTRY; SOLID-STATE MATERIALS; THERMOCHEMICAL DATA; THERMODYNAMIC POTENTIALS; TRANSITION STATE; VIBRATIONAL FREQUENCIES;

ACTIVATION ENERGY; HIGH TEMPERATURE SUPERCONDUCTORS; OXIDE MINERALS; PEROVSKITE; PHONONS; TANTALUM; TIN; TITANIUM COMPOUNDS;

THERMOCHEMISTRY;

EID: 77954842690     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.200906780     Document Type: Review

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