Ab initio molecular dynamics study of the mechanism of proton recombination with a weak base

Journal of Physical Chemistry B

Volumn 118, Issue 48, 2014, Pages 13903-13912

  Cuny, Jérôme ^a,b   Hassanali, Ali A ^c  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b UNIVERSITY OF LUGANO   (Switzerland)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX NETWORKS; MOLECULAR DYNAMICS; MOLECULES; WIRE;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; CARBONATE IONS; DYNAMICAL COMPLEXITY; MICROSCOPIC FEATURES; MICROSCOPIC MECHANISMS; NETWORK STRUCTURES; PHENOMENOLOGICAL MODELS;

COMPUTER SIMULATION;

CARBONIC ACID DERIVATIVE; ION; PROTON; WATER;

CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; STATIC ELECTRICITY; TEMPERATURE;

CARBONATES; HYDROGEN BONDING; IONS; MOLECULAR DYNAMICS SIMULATION; PROTONS; STATIC ELECTRICITY; TEMPERATURE; WATER;

EID: 84915798352     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp507246e     Document Type: Article

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