Density functional theory determination of structural and electronic properties of struvite

Journal of Physical Chemistry A

Volumn 114, Issue 29, 2010, Pages 7800-7808

  Romanowski, Zbigniew ^a   Kempisty, Paweł ^a   Prywer, Jolanta ^b   Krukowski, Stanisław ^a,c   Torzewska, Agnieszka ^d  

^a INSTITUTE OF HIGH PRESSURE PHYSICS   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

^d UNIVERSITY OF LODZ   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACTIVE SPECIES; CALCULATED VALUES; CRYSTALLOGRAPHIC STRUCTURE; CRYSTALLOGRAPHIC SYMMETRY; DFT-GGA; DIRECT DETERMINATION; ELASTIC PROPERTIES; ELECTRICAL DIPOLES; ELECTRONIC CHARGE DISTRIBUTION; EXPERIMENTAL DATA; GENERALIZED GRADIENT APPROXIMATIONS; LATTICE PARAMETERS; LAYERED STRUCTURES; MAIN COMPONENT; OPTIMAL RESPONSE; SHOCK-WAVE LITHOTRIPSY; SPONTANEOUS POLARIZATIONS; STRUVITES; TOTAL ENERGY; URINARY STONES;

CRYSTAL IMPURITIES; CRYSTAL STRUCTURE; CRYSTALLIZATION; ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; LATTICE CONSTANTS; POLARIZATION;

DENSITY FUNCTIONAL THEORY;

MAGNESIUM DERIVATIVE; PHOSPHATE; STRUVITE;

ALGORITHM; ARTICLE; CHEMISTRY; CRYSTALLIZATION; ELASTICITY; ELECTRONICS; METABOLISM; QUANTUM THEORY; UROLITHIASIS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; ELASTICITY; ELECTRONICS; MAGNESIUM COMPOUNDS; PHOSPHATES; QUANTUM THEORY; URINARY CALCULI;

EID: 77954913758     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102887a     Document Type: Article

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