National University of Sciences and Technology
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CSE-878 Computational Chemistry
Campus RCMS
Programs PG
Session Spring Semester 2017
Course Title Computational Chemistry
Course Code CSE-878
Credit Hours 3-0
Course Objectives The goal is to acquire knowledge in Computational Chemistry and some basic skills to solve problems of chemical interest. Except for learning some basic theoretical models, the emphasis is to learn about its maximum possible applications. This course is designed so that the students will learn a variety of commonly used computational chemistry techniques, such as geometry optimization, location of transition states, conformational analysis, and prediction of possible reaction mechanisms.
Detail Content
  • Introduction
  • Methods used in Computational Chemistry
  • Combined QM/MM Methods
  • Model selection and performance
  • Applications of Computational Chemistry
Text/Ref Books
  • “Molecular Modeling: Principles and Applications”, 2nd Edition, Andrew Leach, Pearson
  • “Encyclopedia of Computational Chemistry”, 5th volume, John Wiley and Sons, Inc.
  • “Practical Strategies for Electronic Structure Calculation”, Warren J. Hehre, Wavefunction, 1995.
  • “Ab initio molecular orbital theory” Warren J. Hehre, Random, P. V. R. Schleyer and J. A. Pople, John Wiley and Sons, 1985.
  • “Essentials of Computational Chemistry”, 2nd Edition, Christopher J. Cramer, John Wiley and Sons, Ltd, 2002
Time Schedule Spring Semester 2017
Faculty/Resource Person Dr Uzma Habib
PhD (Heidelberg University, Germany)
Discipline : Computational Chemistry
Specialization: Computational Chemistry