Computer Applications in Chemistry (CHEM-502)

Course Title:        Computer Applications in Chemistry

Course Code:      CHEM–502

Credit Hours:      02

 

INTRODUCTION

This course comprises of modules for developing some basic skills in students to use the speed and accuracy of computers for different applications in chemistry. The course comprises of word processing, spreadsheet and presentation softwares. It includes chemical structure drawing and molecular modelling softwares as well. The chemistry databases available online and techniques to find chemical information from these databases are an integral part of this course.

 

LEARNING OUTCOMES

This course will enable the students

  • to use computer as a tool in writing, drawing chemical structures and data analysis to communicate scientific information.
  • to use computers in chemical data acquisition and processing.
  • to use computers in the modeling and simulation of chemical phenomena.
  • to retrieve chemical information using library/internet resources.

 

CONTENTS

Introduction to computers, Programming, Computer aided numerical methods, Data handling, Curve fitting, Errors, Graphical display of data, Molecular modeling, simulation and animation. World Wide Web and Chemical Databases on internet, Techniques of information search, Microsoft Office (MS Word, MS Excel, MS Powerpoint), Chemsketch/Chemdraw.

 

READINGS/BOOKS

  1. David C. Young, Computational Chemistry, John Wiley & Sons, (2001).
  2. Otto, M., Chemometrics: Statistics and Computer Application in Analytical Chemistry, 3rd Edition, Wiley-VCH, (2017)
  3.  Rao, R. Sambasiva, Computer Applications in Chemistry, Himalaya Publishing House, (2010).
  4. Beskeen, D. W., Cram, C. M., Duffy, J., Friedrichsen, Lisa, Reding, E. E., Microsoft Office 2010 Print Solutions, Cengage Learning. (2010).
  5. Beskeen, D. W., Cram, C. M., Duffy, J., Friedrichsen, Lisa, Reding, E. E., Microsoft Office 365 & Office 2016: Introductory, Course Technology Ptr. (2016)
  6. Chemsketch User's Guide, Advanced Chemistry Development ( http://www.acdlabs.com)
  7. https://support.office.com
  8. http://www.acdlabs.com

 

 

LESSON PLAN

Week 01

Introduction to computers

Week 02

Microsoft Office (MS Word): Introduction, Page Setup, General Formatting

Week 03

Microsoft Office (MS Word):  Paragraph formatting, Breaks, Header and Footer

Week 04

Microsoft Office (MS Word): Insert Pictures, Insert Tables, Insert Equations

Week 05

Microsoft Office (MS Excel): Introduction, Data Entry, Formatting Cells

Week 06

Microsoft Office (MS Excel): Formula Entry, Functions

Week 07

Microsoft Office (MS Excel): Insert XY-Scatter, Pie- and Column-Charts

Week 08

Microsoft Office (MS PowerPoint): Introduction, Adding Text and Objects, Animations, Slide Show

Week 09

MID TERM EXAMINATION

Week 10

Data handling, Graphical display of data, Curve fitting: MS Excel Data Analysis

Week 11

Computer aided numerical methods: MS Excel Data Analysis

Week 12

Chemsketch: Introduction, Drawing simple Structures

Week 13

Chemsketch: Drawing Reactions

Week 14

Chemsketch: Working with complex molecules, templates and property calculations

Week 15

Molecular modeling, Avogadro’s Software

Week 16

Molecular modeling, Avogadro’s Software

Week 17

World Wide Web and Chemical Databases on internet, Techniques of information search

Week 18

FINAL TERM EXAMINATION

 

 

SYSTEM OF EVALUATION

  • Mid Exam:   30%
  • Final Exam: 50%
  • Sessional    20%(Presentation, Assignment, Attendance, Participation etc,)

 

KEY DATES AND TIME OF CLASS MEETINGS

Start Date: 02-03-2020

Time Table: MSc-II (Regular), Session 2019-2021

      Thursday: 08:00 am - 09:00 am

      Friday:      08:00 am - 09:00 am

Course Material

Other Courses by Dr. Jamshed Akbar