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Cover Image, Volume 35, Issue 26
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23732
Subject(s) - cover (algebra) , bin , code (set theory) , volume (thermodynamics) , computer science , image (mathematics) , transition state theory , gauss , reaction rate constant , algorithm , thermodynamics , physics , artificial intelligence , kinetics , quantum mechanics , engineering , mechanical engineering , programming language , set (abstract data type)
On page 1890 (DOI: 10.1002/jcc.23704 ), Thong Nguyen‐Minh Le, Bin Liu, and Lam K. Huynh report on a C/C++ based code, SurfKin, which shows promising capability to calculate rate constants of gas‐surface elementary steps. SurfKin can be used to perform kinetic analysis on reaction networks that include adsorption, reaction, and desorption. Using Density Functional Theory (DFT) calculations as input, standard statistical mechanics and classic rate theories (i.e., transition state theory, collision theory) are incorporated and automated in the code for a wide range of heterogeneous catalysis systems.