Acidity constants from DFT-based molecular dynamics simulations

Journal of Physics Condensed Matter

Volumn 22, Issue 28, 2010, Pages

  Sulpizi, Marialore ^a   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY CONSTANTS; DEPROTONATION ENERGIES; GASPHASE; HALF REACTIONS; HYDRONIUM IONS; MOLECULAR DYNAMICS SIMULATIONS; PROTON TRANSFER REACTIONS;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DEPROTONATION; DIAMOND FILMS; FREE ENERGY; INORGANIC ACIDS; INORGANIC COMPOUNDS; PROTONS; REACTION KINETICS;

MOLECULAR DYNAMICS;

ACID; PROTON;

ALGORITHM; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; GAS; PH; REVIEW;

ACIDS; ALGORITHMS; COMPUTER SIMULATION; GASES; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; PROTONS;

EID: 77955964429     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/28/284116     Document Type: Article

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