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rate constants

1al system 1atomistic modeling 1correlation 1criegee internediate 1diffusion 1embedded-atom method 1equilibrium constants 1factor 1gaussian basis sets 1genetic algorithm 1hydrogen production 1kinetic Monte Carlo method 1kinetics 1mechanics disruption 1micro-reactor 1molecular dynamics 1orbital methods 1reactive force field 1self-diffusion

1Belova, Irina Veniaminovna 1Maeder, Marcel 1Mishin, Y. 1Moghtaderi, Behdad 1Murch, Graeme Elliot 1Neuhold, Yorck-Michael 1Page, Alister J. 1Puxty, Graeme

2journal article 1conference paper

Date

12004 12005 12009

Facets

1al system 1atomistic modeling 1correlation 1criegee internediate 1diffusion 1embedded-atom method 1equilibrium constants 1factor 1gaussian basis sets 1genetic algorithm 1hydrogen production 1kinetic Monte Carlo method 1kinetics 1mechanics disruption 1micro-reactor 1molecular dynamics 1orbital methods 1reactive force field 1self-diffusion

1Belova, Irina Veniaminovna 1Maeder, Marcel 1Mishin, Y. 1Moghtaderi, Behdad 1Murch, Graeme Elliot 1Neuhold, Yorck-Michael 1Page, Alister J. 1Puxty, Graeme

2journal article 1conference paper

Date

12004 12005 12009

Title
Creator
Date

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

- Page, Alister J., Moghtaderi, Behdad

Creator: Page, Alister J. , Moghtaderi, Behdad
Resource Type: journal article
Date: 2009

Atomistic modeling of diffusion in the TiAl compound

- Mishin, Y., Belova, Irina Veniaminovna, Murch, Graeme Elliot

Creator: Mishin, Y. , Belova, Irina Veniaminovna , Murch, Graeme Elliot
Resource Type: conference paper
Date: 2005

Application of a genetic algorithm: near optimal estimation of the rate and equilibrium constants of complex reaction mechanisms

- Maeder, Marcel, Neuhold, Yorck-Michael, Puxty, Graeme

Creator: Maeder, Marcel , Neuhold, Yorck-Michael , Puxty, Graeme
Resource Type: journal article
Date: 2004

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