Comment on “Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}” [J. Chem. Phys. 111, 9461 (1999)]

2001 ◽  
Vol 114 (2) ◽  
pp. 1051 ◽  
Author(s):  
A. P. Graham ◽  
J. P. Toennies
Keyword(s):  
Potential Energy ◽  
Surface Diffusion ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Diffusion Potential ◽  
Energy Surfaces

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

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.

Erratum: “Ab initio computed diabatic potential energy surfaces of OH–HCl” [J. Chem. Phys. 122, 244325 (2005)]

2007 ◽  
Vol 126 (7) ◽  
pp. 079902 ◽  
Author(s):  
Paul E. S. Wormer ◽  
Jacek A. Kłos ◽  
Gerrit C. Groenenboom ◽  
Ad van der Avoird
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces
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