Ab-initio crystal structure prediction. A case study: NaBH4

Journal of Solid State Chemistry

Volumn 184, Issue 7, 2011, Pages 1622-1630

  Caputo, Riccarda ^a   Tekin, Adem ^b  

^a LABORATORY OF INORGANIC CHEMISTRY   (Switzerland)

^b ISTANBUL TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Crystal structure prediction; Density functional theory; Global optimizations; NaBH4; Simulated annealing

Indexed keywords

AB INITIO; CONDENSED MATTER; CRYSTAL STRUCTURE PREDICTION; CUBIC STRUCTURE; DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES; GLOBAL MINIMA; GLOBAL STRUCTURE; GROUND-STATE STRUCTURES; LOCAL MINIMUMS; NABH4; STABLE STRUCTURES;

DENSITY FUNCTIONAL THEORY; FORECASTING; GROUND STATE; QUANTUM CHEMISTRY; SIMULATED ANNEALING; STRUCTURAL OPTIMIZATION;

CRYSTAL STRUCTURE;

EID: 79959796236     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.05.006     Document Type: Article

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