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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