Course Catalog

Computational Chemistry and Molecular Simulations

Over the course of 4 days, gain a breadth of knowledge of the fundamentals of modern computational methods available for chemical, biological, and materials research. Hear from leading authorities how computational methods are being used to design new materials and learn from hands-on computer exercises how to use major software programs in computational chemistry and molecular simulations.

Course Details

Key Topics

  • The fundamentals of computational chemistry including ab initio quantum mechanics, density functional theory, and semiempirical approximations
  • Molecular dynamics and Monte Carlo methods
  • How to use computational chemistry and molecular simulations methods to design new materials and to investigate the thermal, mechanical, and transport properties of small molecules, polymers, proteins, zeolites, and nanomaterials

Information

Over the course of 4 days, gain a breadth of knowledge of the fundamentals of modern computational methods available for chemical, biological, and materials research. Hear from leading authorities how computational methods are being used to design new materials and learn from hands-on computer exercises how to use major software programs in computational chemistry and molecular simulations.

Who Should Attend

Research scientists and engineers interested in learning the basics of computational chemistry and molecular simulations and developing computer experience in these areas would benefit from this course. A minimum of a bachelors-level training in chemistry, physics, biology, or engineering is strongly recommended.

Benefits

By taking this course, the student will learn the fundamentals of computational chemistry and molecular simulation methods and will be able to apply this training to facilitate the design of new materials, to improve existing technologies, and to further their understanding as to how materials perform. The student will be aided by skills acquired in this course to utilize the most powerful software packages available. Such skills will enhance the capabilities of scientists and engineers working in the chemical, petrochemical, polymer, and pharmaceutical industries as well as researchers at universities and governmental laboratories who wish to broaden their knowledge base and collection of research tools.

 

Agenda

Daily Schedule

All lectures and software instruction will be given at the Louisville SPEED School campus, Ernst Hall (216 Eastern Parkway).

Monday

MORNING SESSION (Fried)

  • 8:15–9:00 AM – Registration and Continental Breakfast
  • 9:00–9:15 AM - Welcoming and Course Outline
  • 9:15–10:15 AM - Introduction to Computational Chemistry
  • 10:15–10:30 AM - BREAK
  • 10:30–11:30 AM - Introduction to Molecular Simulations
  • 11:30–1:00 PM - LUNCH

AFTERNOON SESSION: Computational Chemistry (Dudis)

  • 1:00–2:00 PM - Overview of Quantum Methods: First Principle Methods, Schrödinger Equations, Born-Oppenheimer Approximation, Sampling of Applications
  • 2:00–3:00 PM – Basis Sets, Molecular Orbitals, Ground States, Geometry Optimization
  • 3:00–3:15 PM – BREAK
  • 3:15–4:15 PM – Energy Calculations, Vibrational Analysis, Symmetry
  • 4:15–5:15 PM – Electron Correlations (CI, MP2, MCSCF), Exited States
  • 5:15–6:30 PM – Reception (wine and cheese)
Tuesday

MORNING SESSION : DFT and SemiempiricaL Methods (Dudis)

  • 8:30–9:30 AM – Density Functional Approximation, Functionals
  • 9:30–10:30 AM – TDDT- Excited States; Molecules and Solids
  • 10:30–10:45 AM – BREAK
  • 10:45–11:45 AM – Semiempirical Methods
  • 11:45–12:45 PM – LUNCH

AFTERNOON SESSION: Exercises in Computational Chemistry (Fried)

  • 12:45–1:40 PM – Introduction to Gaussian
  • 1:40–2:30 PM – Gaussian Exercise I
  • 2:30–2:45 PM – BREAK
  • 2:45–3:45 PM – Gaussian Exercises II
  • 3:45–5:00 PM – Gaussian Exercises III
Wednesday

MORNING SESSION: Molecular Mechanics (Anderson)

  • 8:30–9:10 AM – Introduction to Molecular Mechanics
  • 9:10–9:50 AM – Atomistic Force Fields
  • 9:50–10:10 AM – BREAK (coffee and pastries)
  • 10:10–10:50 AM – Coarse Graining
  • 10:50-11:30 AM – Applications of Molecular Mechanics
  • 11:30–12:30 PM – LUNCH

AFTERNOON SESSION: Molecular Dynamics & Monte Carlo Methods (Anderson)

  • 12:30–1:20 PM – Introduction to Molecular Dynamics (MD)
  • 1:20–2:10 PM – MD Ensembles and Temperature/Pressure Control
  • 2:10–2:25 PM – BREAK
  • 2:25–3:15 PM – Analysis of MD Simulations
  • 3:15–4:30 PM – Introduction to Monte Carlo Simulations
Thursday

MORNING SESSION: Selected Applications of Computational Materials Science (Farmer)

  • 8:30–9:10 AM – Modeling of Highly Crosslinked Polymers
  • 9:10–9:50 AM – Coarse-Grain Modeling of Polymer Nanocomposites
  • 9:50–10:10 AM – BREAK (coffee and pastries)
  • 10:10–10:50 AM – Coarse-Grain Modeling of Peptides on Inorganic Surfaces
  • 10:50–11:30 AM – Opportunities in the Materials Genome Initiative
  • 11:30–12:30 PM – LUNCH

AFTERNOON SESSION: Molecular Simulation Tools (Fried)

  • 12:30–1:15PM – Introduction to Materials Studio
  • 1:15–3:00 PM – Exercise I in Materials Studio
  • 3:00–3:15 PM – BREAK
  • 3:15–5:00 PM – Exercise II in Materials Studio

Course Locations

Date

TBA

Registration begins at 8:15 am on the first day of the course. Please see the course agenda for the course daily schedule.

Register Online Register Via Mail

Venue

TBA


Pricing
  Member Non-Member
Standard $3,595 $3,795

About the Instructors

  • Dr. Joel R. Fried

    is Professor and Chair, Chemical Engineering, University of Louisville. He is author of Polymer Science and Technology, 3rd edition, 2014, Prentice Hall.

  • Dr. Douglas Dudis

    has broad experience in computational chemistry, with special expertise in quantum methods applied to organic materials for electronic, nonlinear optical applications, as well as energy technologies such as fuel cells, batteries and photovoltaics.