JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

Mapping Intimacies ◽

10.33774/chemrxiv-2021-b342n ◽

2021 ◽

Author(s):

Mehmet Cagri Kaymak ◽

Ali Rahnamoun ◽

Kurt A. O'Hearn ◽

Adri C. T. van Duin ◽

Kenneth M. Merz Jr. ◽

...

Keyword(s):

Force Fields ◽

Reactive Force ◽

Gradient Based ◽

Reactive Force Fields ◽

Fast Optimization

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REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS

International Journal of Energetic Materials and Chemical Propulsion ◽

10.1615/intjenergeticmaterialschemprop.2013005739 ◽

2013 ◽

Vol 12 (2) ◽

pp. 95-118 ◽

Cited By ~ 7

Author(s):

Adri van Duin ◽

Osvalds Verners ◽

Yun-Kyung Shin

Keyword(s):

Force Fields ◽

High Energy ◽

Reactive Force ◽

Energy Materials ◽

High Energy Materials ◽

Reactive Force Fields

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Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

ACS Energy Letters ◽

10.1021/acsenergylett.8b01933 ◽

2018 ◽

Vol 3 (12) ◽

pp. 2983-2988 ◽

Cited By ~ 17

Author(s):

Yufeng Huang ◽

Yalu Chen ◽

Tao Cheng ◽

Lin-Wang Wang ◽

William A. Goddard

Keyword(s):

Machine Learning ◽

Density Functional Theory ◽

Electrochemical Reduction ◽

Copper Nanoparticles ◽

Density Functional ◽

Force Fields ◽

Reactive Force ◽

Functional Theory ◽

Reactive Force Fields

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Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00707 ◽

2016 ◽

Vol 13 (1) ◽

pp. 135-146 ◽

Cited By ~ 13

Author(s):

Lucas Koziol ◽

Laurence E. Fried ◽

Nir Goldman

Keyword(s):

Force Fields ◽

Reactive Force ◽

Force Matching ◽

Thermodynamic Conditions ◽

Reactive Force Fields

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Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.5066585 ◽

2018 ◽

Vol 124 (23) ◽

pp. 235901 ◽

Cited By ~ 1

Author(s):

Li Lv ◽

Li Zhang ◽

Mingli Yang

Keyword(s):

Molecular Dynamics ◽

Phase Separation ◽

Molecular Dynamics Simulations ◽

Binary Systems ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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Reactive Force Fields: Concepts of ReaxFF

Computational Methods in Catalysis and Materials Science ◽

10.1002/9783527625482.ch9 ◽

2009 ◽

pp. 167-181 ◽

Cited By ~ 5

Author(s):

Adri van Duin

Keyword(s):

Force Fields ◽

Reactive Force ◽

Reactive Force Fields

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Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b02810 ◽

2019 ◽

Vol 10 (22) ◽

pp. 7215-7223 ◽

Cited By ~ 5

Author(s):

David Furman ◽

David J. Wales

Keyword(s):

Numerical Stability ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields

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Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01043 ◽

2020 ◽

Author(s):

Evgeny Moerman ◽

David Furman ◽

David J. Wales

Keyword(s):

Force Fields ◽

Systematic Evaluation ◽

Reactive Force ◽

Reactive Force Fields

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General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

Journal of Chemical Theory and Computation ◽

10.1021/ct5001044 ◽

2014 ◽

Vol 10 (4) ◽

pp. 1426-1439 ◽

Cited By ~ 58

Author(s):

Andres Jaramillo-Botero ◽

Saber Naserifar ◽

William A. Goddard

Keyword(s):

Silicon Carbide ◽

Force Field ◽

Force Fields ◽

Reactive Force ◽

Optimization Framework ◽

Reactive Force Fields

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Ion-matter interactions by MD simulations making use of reactive force fields

Surface and Interface Analysis ◽

10.1002/sia.3427 ◽

2010 ◽

Vol 43 (1-2) ◽

pp. 112-115

Author(s):

P. Philipp ◽

Y. Yue ◽

T. Wirtz ◽

J. Kieffer

Keyword(s):

Force Fields ◽

Md Simulations ◽

Reactive Force ◽

Reactive Force Fields

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Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Computational Materials Science ◽

10.1016/j.commatsci.2015.12.030 ◽

2016 ◽

Vol 114 ◽

pp. 236-243 ◽

Cited By ~ 14

Author(s):

Alexandre F. Fonseca ◽

Tao Liang ◽

Difan Zhang ◽

Kamal Choudhary ◽

Susan B. Sinnott

Keyword(s):

Graphene Oxide ◽

Force Fields ◽

Chemical Properties ◽

Physical And Chemical Properties ◽

Reactive Force ◽

Reactive Force Fields ◽

Physical And Chemical ◽

And Chemical Properties

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