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ReaxFF

ReaxFF (for “reactive force field”) is a bond order based force field developed by Adri van Duin, William A. Goddard, III and co-workers at the… 
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Related topics

Related topics

5 relations
ADF InfoBond order potentialForce field (chemistry)Interatomic potential

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Size effect on brittle and ductile fracture of two-dimensional interlinked carbon nanotube network
2017
2017
Theoretical Investigations of Covalent Mechanochemistry
This thesis is concerned with computational-chemistry investigations of mechanoresponsive molecules which feature predetermined… 
Review
2016
Review
2016
Modeling & Simulations in Photoelectrochemical Water Oxidation : From Single Level to Multi-scale Modeling
This review summarizes recent developments, challenges and strategies in the field of modeling and simulations of… 
Review
2015
Review
2015
Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM
In this chapter, we review the current state-of-the-art in quantum mechanical/molecular mechanical (QM/MM) simulations of… 
2014
2014
Stability of CH3 molecules trapped on hydrogenated sites of graphene
Review
2014
Review
2014
Molecular Dynamics simulations of magnetron (reactive) sputtering and deposition
Magnetron (reactive) sputtering is a widely used technique/technology both in research and in industry. Nevertheless, this fairly… 
2012
2012
Stacking faults and partial dislocations in graphene
We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking… 
Review
2011
Review
2011
Interphase Formation During Curing Simulated by Reactive Molecular Dynamics
The present PhD thesis is part of a six year project initiated to tackle the issue of interphase formation in hybrid materials… 
2006
2006
Multi-paradigm modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field
We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several… 
2006
2006
A Theoretical Multiscale Analysis of Electrical Field for Fuel Cells Stack Structures
Fuel cell stack systems are under intensive development for mobile and stationary power applications. In particular, Proton… 
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