Semiempirical Rate Constants for Complex Chemical Kinetics: First‐Principles Assessment and Rational Refinement | Zendy

Maestri Matteo | Zendy; Reuter Karsten | Zendy

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Semiempirical Rate Constants for Complex Chemical Kinetics: First‐Principles Assessment and Rational Refinement

Author(s) -

Maestri Matteo,

Reuter Karsten

Publication year - 2011

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201006488

Subject(s) - dissociation (chemistry) , kinetics , set (abstract data type) , reaction rate constant , chemistry , dissociation constant , computer science , range (aeronautics) , thermodynamics , computational chemistry , materials science , physics , quantum mechanics , biochemistry , receptor , composite material , programming language

A calculated approach : A significant improvement in the accuracy of UBI‐QEP method has been achieved by using a modified parameterization procedure. The coverage dependence is now fully reproduced and the obtained activation barriers fall within 10 % for a range of reactions included in the data set (see example of OH dissociation on a Rh(111) surface; solid lines DFT reference, dashed lines UBI‐QEP, dotted lines modified UBI‐QEP, ML=monolayer).

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