Lithium hydroxide phase transition under high pressure: An ab initio molecular dynamics study

ChemPhysChem

Volumn 7, Issue 1, 2006, Pages 141-147

  Pagliai, Marco ^a   Iannuzzi, Marcella ^b   Cardini, Gianni ^a,c   Parrinello, Michele ^d,e   Schettino, Vincenzo ^a,c  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c UNIVERSITY OF FLORENCE   (Italy)

^d UNIVERSITY OF LUGANO   (Switzerland)

^e SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

Ab initio calculations; High pressure chemistry; Hydrogen bonds; Molecular dynamics; Phase transitions

Indexed keywords

CALCULATIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; NEUTRON SCATTERING; PHASE TRANSITIONS; RED SHIFT;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CONSTANT TEMPERATURE; HIGH-PRESSURE CHEMISTRY; HIGH-PRESSURE PHASE TRANSITIONS; IR AND RAMAN SPECTRA; SPECTROSCOPIC PROPERTY;

LITHIUM COMPOUNDS;

EID: 31144441962     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500272     Document Type: Article

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