A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins:  Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

1999 ◽  
Vol 121 (51) ◽  
pp. 12154-12160 ◽  
Author(s):  
Torgil Vangberg ◽  
Abhik Ghosh
Keyword(s):  
Chemical Analysis ◽  
Potential Energy ◽  
First Principles ◽  
Quantum Chemical ◽  
Potential Energy Surfaces ◽  
Molecular Structures ◽  
Compound I ◽  
Quantum Chemical Analysis ◽  
Energy Surfaces

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

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