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MAGICS
Materials Genome Innovation for Computational Software
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  • About
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  • Research
    • Computational Synthesis
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
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    • Recent News
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  • Contact Us

Download presentation for workshop

Agenda
Day 1: March 2 (Fri), 2018

HPC Account and Software Setup
Hands-on: Thermal conductivity 

Day 2: March 3 (Sat), 2018

Introduction to Reactive Force Field (ReaxFF) Molecular Dynamics Simulations
Hands-on: RXMD 

Day 3: March 4 (Sun), 2018
QXMD Session

Introduction to Quantum Molecular Dynamics Simulations
Hands-on: Introduction to QXMD
Hands-on: Introduction to NAQMD with QXMD

Exfoliation Session

Computational Synthesis
Hands-on: Force Field Development for Exfoliation of MoS2
Hands-on: Shock Simulation
Hands-on: Shock Simulation, Visualization
Hands-on: Exfoliation Simulation

Published on November 12th, 2017

Last updated on January 29th, 2020

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  • About
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    • Investigators
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    • Management
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  • Research
    • ← Back
    • Computational Synthesis
      • ← Back
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • ← Back
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • ← Back
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • ← Back
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
  • News & Events
    • ← Back
    • Recent News
    • Meetings
    • Open Positions
  • About
    • Investigators
    • Post Docs & Students
    • DOE Program Managers
    • Management
    • Advisory Committee
    • Oversight Committee
    • Collaborating Faculty
  • Resources
  • Research
    • Computational Synthesis
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
  • News & Events
    • Recent News
    • Meetings
    • Open Positions