NAME OF COURSE/MODULE: COMPUTATIONAL CHEMISTRY
COURSE CODE: SCU3012
NAME(S) OF ACADEMIC STAFF: PART TIMER
RATIONALE FOR THE INCLUSION OF THE COURSE/MODULE IN THE PROGRAMME: This course will introduce the fundamental concepts of computational science and how it can assist in solving chemical problems. The emphasis will be made on when and how to apply computational techniques rather than focusing on theory. This course has a lecture and computer lab part with hand-on exercises using computational chemistry packages.
SEMESTER AND YEAR OFFERED: SEM V / YEAR 3
TOTAL STUDENT LEARNING TIME (SLT)  FACE TO FACE NON FACE TO FACE TOTAL GUIDED AND INDEPENDENT LEARNING
L = Lecture

T = Tutorial

P = Practical

O= Others

L

20

T

 

0

P

 

8

SCL

 

0

O

 

52

L + T + P + O = 80 HOURS

CREDIT VALUE: 2
PREREQUISITE (IF ANY): NONE
OBJECTIVES: ·         To introduce students with the fundamental of computational chemistry

·         To apply computational technique in solving chemical problems

·         To integrate between theoritical chemistry with computational science

LEARNING OUTCOMES:

 

Upon successful completion of this course students should have the ability to:

1.     Discuss in depth  the historical perspectives and fundamentals of computational chemistry (LO1 – C4)

2.     Respond to the theoretical ideas using computers and a set of techniques for investigating chemical problems. (LO3 – P3, CTPS3)

3.     Imitate  hand-on exercises using computational chemistry packages (LO2 – P3)

TRANSFERABLE SKILLS: Students should be able to develop good written and interpersonal communication, team work and leadership, problem solving, planning and organizational skills through a process of lectures, practicals and group works
TEACHING-LEARNING AND ASSESSMENT STRATEGY: Teaching-learning strategy:

  • The course will be taught through a combination of formal lectures and practical using authentic materials, informal activities and various textbooks. The use of examination and internal reporting assessment will assess the student’s ability to apply theoretical concepts in context.

Assessment strategy:

  • Formative
  • Summative
SYNOPSIS:

 

This course is designed to apply theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. It also shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. The topic presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry.
MODE OF DELIVERY: Lecture, practical, quizzes etc
ASSESSMENT METHODS AND TYPES:
A. Continuous Assessment (70%)
Category Percentage (%)
•       Cognitive (C)

•       Psychomotor (P)

•               Test

•               Quizzes

•               Practical

40

10

20

B. Final Examination (30%)
Examination : Structured and essay type questions •        Structured and essay type questions 30
MAIN REFERENCES SUPPORTING THE COURSE
  1. F. Jensen, Introduction to Computational Chemistry, (Wiley, New York, 1999).
  2. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Elec- tronic Structure Theory, 1st ed., revised (Dover, 1989).
ADDITIONAL REFERENCES SUPPORTING
  1. D. A. McQuarrie, Quantum Chemistry (University Science Books, Mill Valley, CA, 1983).
  2. I. N. Levine, Quantum Chemistry, 4th ed. (Prentice Hall, Englewood Cliffs, NJ, 1991).
  3. F. A. Cotton, Chemical Applications of Group Theory, 3rd ed. (Wiley, New York, 1990).
  4. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (Dover, New York, 1980).