Material Science Suite Workshop

Event Date : 28/09/2017 - 30/09/2017
Event Time : 8:30 am - 5:30 pm
Materials : Download PDF

This three-day workshop will introduce and train participants on the use of computational chemistry techniques for material science. Participants can register for one, two, or all three workshops.

Highlights

  • Lectures, hands-on sessions and demonstrations by renowned scientists
  • Opportunity for participants to use their own data during the workshop sessions
  • Suitable for beginner, intermediate and advanced level participants
  • Small group

Objectives

To equip the participants with the basics of modeling and simulation study using computational tools and its application in material science research and industry.

Target Audience

  • Researchers
  • Academicians
  • Students
  • Industry

Keynote Speakers

  • Dr Sudharsan Pandiyan
    Applications Scientist, Schrödinger, Bangalore, India
  • Dr Alexander Goldberg
    Senior Principal Materials Scientist, Schrödinger, Greater San Diego Area
  • Raghu Rangaswamy
    Vice President, Schrödinger, Bangalore, India

REGISTRATION FEE WORKSHOPS

REGISTRATION FEE (inclusive of 6% GST)
Early Bird (Before 7 September 2017)
 Regular
1 Workshop RM550 RM650
2 Workshops RM1,000 RM1,200
3 Workshops RM1,400 RM1,600

Workshops

Workshop 1: 28 September 2017

  • Organic molecules, organometallic complexes and crystals: Model building with Quantum Mechanics calculations.

Workshop 2: 29 September 2017

  • Organic and inorganic molecules, nanostructures, nanoparticles, polymers, copolymers and dendrimers: Model building with Molecular Dynamics simulation and analysis

Workshop 3: 30 September 2017

  • Applications of Quantum Mechanics and Molecular Dynamics in research/industry
  • How simulations can be applied to my research project/industry?
Full Programme
  Day 1
Organic molecules, organometallic complexes and crystals: Model building with Quantum Mechanics (QM) calculations		 Day 2
Organic and inorganic molecules, nanostructures, nanoparticles, polymers, copolymers and dendrimers: Model building with Molecular Dynamics (MD) simulation and analysis		 Day 3
Application of simulation to research project/industry
Morning session
  • Introduction
  • Model building:
    • Organic molecules
    • Organometallic complexes
    • Combinatorial libraries
    • Crystal builder
  • Model building:
    • Building complicated organic/inorganic molecules,
    • Building nanostructures and nanoparticles
    • Building linear and branched polymers, copolymers and dendrimers
    • Conformational search
    • Disordered system builder
    • Interface builder
  • QM and MD application examples:
    • Spin state and binding energy
    • Hole mobility calculation
    • Crosslinking polymers
    • Thermophysical properties (Glass transition temperature)
    • Possible addition/substitution on Probe Grid scan and/or Quantum ESPRESSO
Lunch Break   
Afternoon session
  • QM calculations
    • Density functional theory (DFT) and semiempirical QM modelling
    • Single point energy and optimization calculation (Basis sets and functionals)
    • Properties calculations( Vibrational properties, IR spectrum, electrostatic potential, molecular orbitals, partial charges, optical properties)
    • Transition state search
    • Time-dependent DFT
  • Applications of MD
    • MD simulation
    • Multistage simulation workflow
    • MD analysis (Volume, density, solubility and pressure tensor)
    • Diffusion coefficient
    • Radial distribution function
  • How simulations can be applied to my research project/industry?
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