CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysis

Konstantin P Novoselov; Denis B Shirabaikin; Stanislav Ya Umanskii; Alexander S Vladimirov; Airat Kh Minushev; Anatoli A Korkin

doi:10.1002/jcc.10105

CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysis

J Comput Chem. 2002 Nov 15;23(14):1375-89. doi: 10.1002/jcc.10105.

Authors

Konstantin P Novoselov¹, Denis B Shirabaikin, Stanislav Ya Umanskii, Alexander S Vladimirov, Airat Kh Minushev, Anatoli A Korkin

Affiliation

¹ JSC Soft-Tec, Nakhimovskii prosp. 34, Moscow, 117218 Russia.

PMID: 12214320
DOI: 10.1002/jcc.10105

Abstract

This article presents and overviews the CHIMERA program package, which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria. The review includes a description of the theory implemented in the code, the program description, the general strategy of calculations using CHIMERA, and illustrative examples of the program application.