Microsolvation of Mg2+, Ca2+: Strong influence of formal charges in hydrogen bond networks

Journal of Molecular Modeling

Volumn 19, Issue 4, 2013, Pages 1763-1777

  Gonzalez, Juan David ^a   Florez, Elizabeth ^b   Romero, Jonathan ^c   Reyes, Andrés ^c   Restrepo, Albeiro ^a  

^a UNIVERSIDAD DE ANTIOQUIA   (Colombia)

^b UNIVERSIDAD DE MEDELLÍN   (Colombia)

^c UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

Author keywords

Hydrogen bonding; Microsolvation of cations; Stochastic optimization

Indexed keywords

CALCIUM ION; CATION; HYDROXIDE; MAGNESIUM ION;

ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRIC POTENTIAL; ENERGY; HYDROGEN BOND; MICROSOLVATION; MOLECULAR STABILITY; POLARIZATION; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; SOLVATION; STOCHASTIC MODEL;

CALCIUM; CATIONS, DIVALENT; HYDROGEN BONDING; MAGNESIUM; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTONS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 84876411537     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1716-5     Document Type: Article

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