Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron

International Journal of Quantum Chemistry

Volumn 114, Issue 15, 2014, Pages 987-992

  Karlický, František ^a   Otyepka, Michal ^a  

^a PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

ab initio calculations; density functional theory; nano zero valent iron; reaction barrier; reactivity

Indexed keywords

APPROXIMATION ALGORITHMS; DENSITY FUNCTIONAL THEORY; NANOPARTICLES; REACTIVITY (NUCLEAR); STEELMAKING;

AB INITIO CALCULATIONS; HIGHLY ACCURATE; NANO ZERO-VALENT IRONS; NANOSCALE ZERO-VALENT IRON; QUANTUM MONTE CARLO; RANDOM PHASE APPROXIMATIONS; REACTION BARRIERS; WATER REMEDIATION;

IRON;

EID: 84902549630     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24627     Document Type: Conference Paper

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