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and Adri C. T. van Duin},
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}
@article{artrith-2011-high,
author = {Nongnuch Artrith and Tobias Morawietz and J{\"o}rg
Behler},
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Multicomponent Systems: Applications To Zinc Oxide},
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year = 2011,
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date_added = {Fri Jul 17 11:18:07 2015},
}
@article{behler-2011-neural,
author = {J{\"o}rg Behler},
title = {Neural Network Potential-Energy Surfaces in
Chemistry: a Tool for Large-Scale Simulations},
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volume = 13,
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}
@article{behler-2015-const,
author = {J{\"o}rg Behler},
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}
@article{goedecker-2004-minim,
author = {Stefan Goedecker},
title = {Minima Hopping: An Efficient Search Method for the
Global Minimum of the Potential Energy Surface of
Complex Molecular Systems},
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}
@article{behler-2014-repres,
author = {J{\"o}rg Behler},
title = {Representing Potential Energy Surfaces By
High-Dimensional Neural Network Potentials},
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volume = 26,
number = 18,
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year = 2014,
doi = {10.1088/0953-8984/26/18/183001},
url = {http://dx.doi.org/10.1088/0953-8984/26/18/183001},
date_added = {Thu Aug 13 16:40:43 2015},
}
@article{morawietz-2013-densit-funct,
author = {Tobias Morawietz and J{\"o}rg Behler},
title = {A Density-Functional Theory-Based Neural Network
Potential for Water Clusters Including Van Der Waals
Corrections},
journal = {J. Phys. Chem. A},
volume = 117,
number = 32,
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year = 2013,
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date_added = {Fri Aug 14 10:56:17 2015},
}
@article{behler-2011-atom,
author = {J{\"o}rg Behler},
title = {Atom-Centered Symmetry Functions for Constructing
High-Dimensional Neural Network Potentials},
journal = {The Journal of Chemical Physics},
volume = 134,
number = 7,
pages = 074106,
year = 2011,
doi = {10.1063/1.3553717},
url = {http://dx.doi.org/10.1063/1.3553717},
date_added = {Fri Aug 14 11:16:38 2015},
}
@article{behler-2008-press,
author = {J{\"o}rg Behler and Roman Marto{\v{n}}{\'a}k and Davide
Donadio and Michele Parrinello},
title = {Pressure-Induced Phase Transitions in Silicon
Studied By Neural Network-Based Metadynamics
Simulations},
journal = {physica status solidi (b)},
volume = 245,
number = 12,
pages = {2618-2629},
year = 2008,
doi = {10.1002/pssb.200844219},
url = {http://dx.doi.org/10.1002/pssb.200844219},
date_added = {Fri Aug 14 11:18:57 2015},
}
@article{behler-2007-gener-neural,
author = {J{\"o}rg Behler and Michele Parrinello},
title = {Generalized Neural-Network Representation of
High-Dimensional Potential-Energy Surfaces},
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}
@article{duin-2001-reaxf,
author = {Adri C. T. van Duin and Siddharth Dasgupta and
Francois Lorant and William A. Goddard},
title = {{ReaxFF}: A Reactive Force Field for Hydrocarbons},
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number = 41,
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year = 2001,
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}
@article{liang-2013-react-poten,
author = {Tao Liang and Yun Kyung Shin and Yu-Ting Cheng and
Dundar E. Yilmaz and Karthik Guda Vishnu and Osvalds
Verners and Chenyu Zou and Simon R. Phillpot and
Susan B. Sinnott and Adri C.T. van Duin},
title = {Reactive Potentials for Advanced Atomistic
Simulations},
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volume = 43,
number = 1,
pages = {109-129},
year = 2013,
doi = {10.1146/annurev-matsci-071312-121610},
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date_added = {Fri Aug 14 11:38:59 2015},
}
@article{nielson-2005-devel-reaxf,
author = {Kevin D. Nielson and Adri C. T. van Duin and Jonas
Oxgaard and Wei-Qiao Deng and William A. Goddard},
title = {Development of the {ReaxFF} Reactive Force Field for
Describing Transition Metal Catalyzed Reactions,
With Application To the Initial Stages of the
Catalytic Formation of Carbon Nanotubes},
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volume = 109,
number = 3,
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}
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author = {E. Iype and M. H{\"u}tter and A. P. J. Jansen and
S. V. Nedea and C. C. M. Rindt},
title = {Parameterization of a Reactive Force Field Using a
Monte Carlo Algorithm},
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volume = 34,
number = 13,
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year = 2013,
doi = {10.1002/jcc.23246},
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date_added = {Fri Aug 14 11:43:38 2015},
}
@article{jarvi-2008-devel-reaxf,
author = {T. T. J{\"a}rvi and A. Kuronen and M. Hakala and
K. Nordlund and A. C.T. van Duin and W. A. Goddard
and T. Jacob},
title = {Development of a {ReaxFF} Description for Gold},
DATE_ADDED = {Fri Aug 14 11:51:12 2015},
journal = {The European Physical Journal B},
year = 2008,
volume = 66,
number = 1,
pages = {75-79},
doi = {10.1140/epjb/e2008-00378-3},
url = {http://dx.doi.org/10.1140/epjb/e2008-00378-3},
}
@article{backman-2012-bond,
author = {M. Backman and N. Juslin and K. Nordlund},
title = {Bond Order Potential for Gold},
journal = {The European Physical Journal B},
volume = 85,
number = 9,
pages = {317},
year = 2012,
doi = {10.1140/epjb/e2012-30429-y},
url = {http://dx.doi.org/10.1140/epjb/e2012-30429-y},
date_added = {Fri Aug 14 12:04:30 2015},
}
@article{henkelman-2000,
author = {Graeme Henkelman and Blas P. Uberuaga and Hannes
J{\'o}nsson},
title = {A Climbing Image Nudged Elastic Band Method for
Finding Saddle Points and Minimum Energy Paths},
journal = {The Journal of Chemical Physics},
volume = 113,
number = 22,
pages = 9901,
year = 2000,
doi = {10.1063/1.1329672},
url = {http://dx.doi.org/10.1063/1.1329672},
date_added = {Fri Aug 21 15:30:37 2015},
}
@article{hornik-1989-multil,
author = {Kurt Hornik and Maxwell Stinchcombe and Halbert
White},
title = {Multilayer Feedforward Networks Are Universal
Approximators},
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pages = {359-366},
year = 1989,
doi = {10.1016/0893-6080(89)90020-8},
url = {http://dx.doi.org/10.1016/0893-6080(89)90020-8},
date_added = {Mon Aug 24 14:52:18 2015},
}
@article{daw-1983-semiem-quant,
author = {Murray S. Daw and M. I. Baskes},
title = {Semiempirical, Quantum Mechanical Calculation of
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date_added = {Tue Sep 1 11:53:13 2015},
}
@article{baskes-1992-modif,
author = {M. I. Baskes},
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date_added = {Tue Sep 1 11:54:41 2015},
}
@article{liang-2012-variab-charg,
author = {Tao Liang and Bryce Devine and Simon R. Phillpot and
Susan B. Sinnott},
title = {Variable Charge Reactive Potential for Hydrocarbons
To Simulate Organic-Copper Interactions},
journal = {J. Phys. Chem. A},
volume = 116,
number = 30,
pages = {7976-7991},
year = 2012,
doi = {10.1021/jp212083t},
url = {http://dx.doi.org/10.1021/jp212083t},
date_added = {Tue Sep 1 11:59:15 2015},
}
@inbook{rasmussen-2004-gauss-proces,
address = {Berlin, Heidelberg},
author = {Rasmussen, Carl Edward},
chapter = {Gaussian Processes in Machine Learning},
doi = {10.1007/978-3-540-28650-9_4},
editor = {Bousquet, Olivier and Luxburg, Ulrike and
R{\"a}tsch, Gunnar},
isbn = {978-3-540-28650-9},
pages = {63-71},
publisher = {Springer Berlin Heidelberg},
title = {Advanced Lectures on Machine Learning: ML Summer
Schools 2003, Canberra, Australia, February 2 - 14,
2003, T{\"u}bingen, Germany, August 4 - 16, 2003,
Revised Lectures},
url = {http://dx.doi.org/10.1007/978-3-540-28650-9_4},
year = {2004},
}
@Book{haykin-2009-neural-networ,
author = {Simon S. Haykin},
title = {Neural Networks and Learning Machines},
publisher = {Prentice Hall/Pearson},
address = {Upper Saddle River, New Jersey},
edition = {3},
year = 2008
}
@misc{peterson-amp,
author = {Andrew Peterson and Alireza Khorshidi},
howpublished = {\url{https://bitbucket.org/andrewpeterson/amp}},
note = {Accessed: 2015-02-25},
title = {Amp: Atomistic Machine-learning Potentials},
}
@article{atomic-simul-envir,
title = {An Object-Oriented Scripting Interface To a Legacy
Electronic Structure Code},
abstract = {The authors have created an object-oriented
scripting interface to a mature density functional
theory code. The interface gives users a high-level,
flexible handle on the code without rewriting the
underlying number-crunching code. The authors also
discuss the design issues and advantages of
homogeneous interfaces},
address = {10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS
ALAMITOS, CA 90720-1314 USA},
affiliation = {Bahn, SR (Reprint Author), Tech Univ Denmark, Dept
Phys, CAMP, Bldg 307, DK-2800 Lyngby, Denmark. Tech
Univ Denmark, Dept Phys, CAMP, DK-2800 Lyngby,
Denmark.},
author = {S. R. Bahn and K. W. Jacobsen},
author-email = {[email protected] [email protected]},
doi = {10.1109/5992.998641},
doc-delivery-number ={543YL},
issn = {1521-9615},
journal = {Comput. Sci. Eng.},
journal-iso = {Comput. Sci. Eng.},
journalfull = {COMPUTING IN SCIENCE \& ENGINEERING},
keywords-plus ={MULTISCALE SIMULATION; GOLD ATOMS},
language = {English},
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