Beryllium(II): The strongest structure-forming ion in water? A QMCF MD simulation study

Journal of Physical Chemistry B

Volumn 113, Issue 27, 2009, Pages 9289-9295

  Azam, S Sikander ^a   Hofer, Thomas S ^a   Bhattacharjee, Anirban ^a   Lim, Len Herald V ^a   Pribil, Andreas B ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; BOND LENGTH; DISTRIBUTION FUNCTIONS; HYDRATES; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POWER SPECTRUM; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY; SULFUR COMPOUNDS; VIBRATIONS (MECHANICAL);

AB INITIO; AQUEOUS SOLUTIONS; CHARGE FIELD; DYNAMICAL PROPERTIES; EMBEDDING TECHNIQUE; HYDRATION LAYERS; HYDRATION SHELL; LIGAND EXCHANGES; LOCAL-DENSITY; MAXIMUM PROBABILITY; MD SIMULATION; MEAN RESIDENCE TIME; MOLECULAR DYNAMICS SIMULATIONS; QM/MM MD SIMULATIONS; QUANTUM MECHANICAL; QUANTUM MECHANICS; RADIAL DISTRIBUTION FUNCTIONS; STRETCHING FREQUENCY; STRUCTURAL INFLUENCES; THEORETICAL RESULT; THREE-BODY CORRELATIONS;

HYDRATION;

EID: 67650069516     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903536k     Document Type: Article

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