Ab initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Journal of Computational Chemistry

Volumn 31, Issue 2, 2010, Pages 249-257

  Vchirawongkwin, Viwat ^a   Přibil, Andreas B ^b   Rode, Bernd M ^b  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Bicarbonate ion; QM MM MD simulation; QMCF simulation

Indexed keywords

AB INITIO; AQUEOUS SOLUTIONS; CHARGE FIELD; COMPLEX BEHAVIOR; COORDINATION NUMBER; COORDINATION SITES; DYNAMICAL PROPERTIES; HYDRATION SHELL; INDIVIDUAL ION; MEAN RESIDENCE TIME; QM/MM MD SIMULATION; QM/MM MD SIMULATIONS; QUANTUM MECHANICAL; SOLVENT-ACCESSIBLE SURFACES; SURFACE PLOTS; WATER MOLECULE;

ATOMS; COORDINATION REACTIONS; HYDRATES; HYDRATION; HYDROGEN BONDS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; SULFUR COMPOUNDS; VIBRATIONS (MECHANICAL); WATER ANALYSIS;

IONS;

EID: 76149138839     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21308     Document Type: Article

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