Ab initio Molecular Dynamics and Quasichemical Study of H+( aq)

The excess proton in water, H+( aq), plays a fundamental role in aqueous solution chemistry. Its solution thermodynamic properties are essential to molecular descriptions of that chemistry and for validation of dynamical calculations. Within the quasichemical theory of solutions those thermodynamic...

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Veröffentlicht in:	Proceedings of the National Academy of Sciences - PNAS 2005-05, Vol.102 (19), p.6704-6708
Hauptverfasser:	Asthagiri, D., Pratt, L. R., Kress, J. D., Berne, Bruce J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Atoms Biophysical Phenomena Biophysics Cations Chemical Theory and Computation Special Feature Chemistry - methods Computer Simulation Dielectric materials Electrons Free energy Ions Ligands Models, Chemical Models, Molecular Molecular Conformation Molecular dynamics Molecular Structure Molecular theory Molecules Oxygen Oxygen - chemistry Physical Sciences Protein Conformation Protons Solvents Static Electricity Thermodynamics Time Factors Water - chemistry
Online-Zugang:	Volltext
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