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Characterization of dynamics and reactivities of solvated ions by ab initio simulations
Author(s) -
Hofer Thomas S.,
Tran Hung T.,
Schwenk Christian F.,
Rode Bernd M.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10374
Subject(s) - ab initio , characterization (materials science) , ion , molecular dynamics , chemistry , residence time (fluid dynamics) , ab initio quantum chemistry methods , reactivity (psychology) , chemical physics , computational chemistry , quantum , measure (data warehouse) , materials science , physics , molecule , nanotechnology , quantum mechanics , computer science , data mining , organic chemistry , medicine , geotechnical engineering , alternative medicine , pathology , engineering
Based on a systematic investigation of trajectories of ab initio quantum mechanical/molecular mechanical simulations of numerous cations in water a standardized procedure for the evaluation of mean ligand residence times is proposed. For the characterization of reactivity and structure‐breaking/structure‐forming properties of the ions a measure is derived from the mean residence times calculated with different time limits. It is shown that ab initio simulations can provide much insight into ultrafast dynamics that are presently not easily accessible by experiment. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 211–217, 2004