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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
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5 relations
ADF Info
Bond order potential
Force field (chemistry)
Interatomic potential
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Theoretical Investigations of C–O Activation in Biomass
Pemikar Srifa
2019
Corpus ID: 160020711
This thesis focuses on using computational chemistry approaches to study how biobased molecules interact with both homo- and…
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2017
2017
Theoretical Investigations of Covalent Mechanochemistry
Julian Müller
2017
Corpus ID: 103821577
This thesis is concerned with computational-chemistry investigations of mechanoresponsive molecules which feature predetermined…
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Review
2016
Review
2016
Modeling & Simulations in Photoelectrochemical Water Oxidation : From Single Level to Multi-scale Modeling
Xueqing Zhang
,
A. Bieberle‐Hütter
2016
Corpus ID: 55529222
This review summarizes recent developments, challenges and strategies in the field of modeling and simulations of…
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2015
2015
A Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field: Thermo-Mechanical Properties
O. Aluko
,
S Gowtham
,
G. Odegard
2015
Corpus ID: 51787467
The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 (diglycidyl ether of bisphenol-F) and…
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Review
2014
Review
2014
Molecular Dynamics simulations of magnetron (reactive) sputtering and deposition
P. Brault
2014
Corpus ID: 136154457
Magnetron (reactive) sputtering is a widely used technique/technology both in research and in industry. Nevertheless, this fairly…
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2012
2012
Stacking faults and partial dislocations in graphene
M. P. Arizaa
,
R. Serranoa
,
J. Mendeza
,
M. Ortizb
2012
Corpus ID: 37348989
We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking…
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Review
2011
Review
2011
Interphase Formation During Curing Simulated by Reactive Molecular Dynamics
K. Farah
2011
Corpus ID: 94622728
The present PhD thesis is part of a six year project initiated to tackle the issue of interphase formation in hybrid materials…
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2010
2010
Modeling air-silica surface catalysis in hypersonic environments using ReaxFF molecular dynamics
P. Norman
2010
Corpus ID: 94571043
University of Minnesota M.S. thesis. May 2010. Major: Aerospace Engineering and Mechanics. Advisor: Thomas E. Schwartzentruber. 1…
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2006
2006
Multi-paradigm modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field
M. Buehler
,
A. Duin
,
W. Goddard
2006
Corpus ID: 1607194
We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several…
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2006
2006
A Theoretical Multiscale Analysis of Electrical Field for Fuel Cells Stack Structures
C. Cattani
,
Paolo Mercorelli
,
Francesco Villecco
,
K. Harbusch
Communication Systems and Applications
2006
Corpus ID: 21520258
Fuel cell stack systems are under intensive development for mobile and stationary power applications. In particular, Proton…
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