Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_10 ◽

2019 ◽

pp. 229-282 ◽

Cited By ~ 5

Author(s):

Brian C. Barnes ◽

John K. Brennan ◽

Edward F. C. Byrd ◽

Sergei Izvekov ◽

James P. Larentzos ◽

...

Keyword(s):

Multiscale Modeling ◽

Energetic Materials ◽

Modeling Approach ◽

Hierarchical Multiscale

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Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_7 ◽

2019 ◽

pp. 161-185 ◽

Cited By ~ 1

Author(s):

Chowdhury Ashraf ◽

Sharmin Shabnam ◽

Yuan Xuan ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Reactive Molecular Dynamics ◽

Fuel Mixtures

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Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_9 ◽

2019 ◽

pp. 209-227

Author(s):

Qian Yang ◽

Carlos A. Sing-Long ◽

Enze Chen ◽

Evan J. Reed

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Kinetic Monte Carlo ◽

Data Driven ◽

Dynamics Simulations ◽

Complex Chemistry

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Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_4 ◽

2019 ◽

pp. 71-93 ◽

Cited By ~ 2

Author(s):

Rebecca K. Lindsey ◽

Matthew P. Kroonblawd ◽

Laurence E. Fried ◽

Nir Goldman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Large Time ◽

Functional Theory ◽

Length Scales ◽

Force Matching

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Computational Discovery of New High-Nitrogen Energetic Materials

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_2 ◽

2019 ◽

pp. 25-52

Author(s):

Brad A. Steele ◽

Ivan I. Oleynik

Keyword(s):

Energetic Materials ◽

High Nitrogen ◽

Computational Discovery

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Force Field Development and Nanoreactor Chemistry

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_6 ◽

2019 ◽

pp. 127-159

Author(s):

Lee-Ping Wang

Keyword(s):

Force Field ◽

Field Development ◽

Force Field Development

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Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_8 ◽

2019 ◽

pp. 187-208 ◽

Cited By ~ 3

Author(s):

Md Mahbubul Islam ◽

Mathew Cherukara ◽

Edwin Antillon ◽

Alejandro Strachan

Keyword(s):

Molecular Dynamics ◽

Coarse Grain

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Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_3 ◽

2019 ◽

pp. 53-70

Author(s):

E. Martínez ◽

E. M. Kober ◽

M. J. Cawkwell

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Accelerated Molecular Dynamics ◽

Liquid Benzene ◽

Dynamics Simulations

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Free Energy Calculations of Electric Field-Induced Chemistry

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_5 ◽

2019 ◽

pp. 95-126 ◽

Cited By ~ 2

Author(s):

Giuseppe Cassone ◽

Fabio Pietrucci ◽

Franz Saija ◽

A. Marco Saitta

Keyword(s):

Free Energy ◽

Electric Field ◽

Free Energy Calculations ◽

Energy Calculations

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Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-05600-1_1 ◽

2019 ◽

pp. 1-23 ◽

Cited By ~ 1

Author(s):

Thomas R. Mattsson ◽

Kyle R. Cochrane ◽

J. Matthew D. Lane ◽

Seth Root

Keyword(s):

Hydrocarbon Polymers

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Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics
Latest Publications

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Published By Springer International Publishing

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials

Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales

Computational Discovery of New High-Nitrogen Energetic Materials

Force Field Development and Nanoreactor Chemistry

Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene

Free Energy Calculations of Electric Field-Induced Chemistry

Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine

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Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and PhysicsLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer International Publishing

Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials

Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations

Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales

Computational Discovery of New High-Nitrogen Energetic Materials

Force Field Development and Nanoreactor Chemistry

Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene

Free Energy Calculations of Electric Field-Induced Chemistry

Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine

Computational Approaches for Chemistry Under Extreme Conditions - Challenges and Advances in Computational Chemistry and Physics
Latest Publications