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Module

CHY1610 : Introduction to Scientific Computing for Chemists

  • Offered for Year: 2020/21
  • Module Leader(s): Dr Daniel Cole
  • Lecturer: Dr Agnieszka Bronowska, Dr Thomas Penfold
  • Owning School: Natural and Environmental Sciences
  • Teaching Location: Newcastle City Campus
Semesters
Semester 2 Credit Value: 10
ECTS Credits: 5.0

Aims

This module aims to introduce the role of scientific computing in chemistry to students and familiarise them with python as an example of a programming language. Students will also be introduced to computational modelling and simulations

Outline Of Syllabus

The role of scientific computing in chemistry:
• introduction and case studies

Introduction to the python coding language:
• numbers
• variables
• loops
• logic
• functions
• working with data files

Use of python modules and packages:
• plotting data
• arrays and in-built functions

Aspects of computational chemistry:
• building a computational model
• numerical simulations
• convergence and accuracy

Teaching Methods

Module leaders are revising this content in light of the Covid 19 restrictions.
Revised and approved detail information will be available by 17 August.

Assessment Methods

Module leaders are revising this content in light of the Covid 19 restrictions.
Revised and approved detail information will be available by 17 August.

Reading Lists

Timetable