ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.

By Kimberly Chenoweth, A. V. van Duin, William A. Goddard III. Journal of Physical Chemistry A, 2008

2,439 citations recorded by the source corpus.

Subfields: Catalysis, Fluid Flow and Transfer Processes, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/594e0e27150ea4f9c9fdf900c566244560c4da22

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Catalysis

1. Adri C. T. van Duin
2. V. Shenoy
3. Michael J. Janik

In Fluid Flow and Transfer Processes

1. Robert J. Flatt
2. Adri C. T. van Duin
3. V. Shenoy
4. A. Kalinichev

In Materials Chemistry

1. M. Chhowalla
2. V. Shenoy
3. Muge Acik
4. C. Mattevi
5. Y. Chabal
6. Adri C. T. van Duin
7. Rodney S. Ruoff
8. N. Medhekar

Citations in the corpus

• Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures (2009, background): “…and heterogeneous molecular catalysts, and semiconductor oxides interactions (e.g., van Duin and Sinninghe Damsté, 2003; Strachan et al., 2003; Chenoweth et al., 2005, 2008; Chen et al., 2005; van Duin et al., 2005; Han et al., 2005; Buehler et al., 2006; Goddard et al., 2006a,b; Ludwig et…”
• Predicting mechanical response of crosslinked epoxy using ReaxFF (2014, background): “The ReaxFF has been shown to accurately describe a wide range of carbon-based systems [10-20], including bulk polymer systems [21-23].”