Media Storage Type : DVD-ROM
NPTEL Course Name : Computational Chemistry
NPTEL Subject Matter Expert : Prof. Dilip Kumar Maity
NPTEL Co-ordinating Institute : IIT Bombay
NPTEL Lecture Count : 37
Lecture Titles:
Chapter 1 - Introduction to Computational Chemistry
Chapter 2 - Elements of computer programming - I
Chapter 3 - Elements of computer programming ï¾– II
Chapter 4 - Numerical Methods
Chapter 5 - Matrices
Chapter 6 - Numerical Integration And Differential Equations
Chapter 7 - Roots of equations, Random numbers and Integral transforms
Chapter 8 - Some Useful Public domain Softwares
Chapter 9 - Fourier Transforms and Plotting Softwares
Chapter 10 - Ab initio methods ï¾–I (Hartree-Fock Methods)
Chapter 11 - Post-Hartree Fock Methods - I
Chapter 12 - Post-Hartree Fock Methods - II
Chapter 13 - Post-Hartree Fock Methods - III
Chapter 14 - Non-variational methods - I
Chapter 15 - Non-variational methods - II
Chapter 16 - Density Functional Theory - I
Chapter 17 - Density Functional Theory - II
Chapter 18 - Computational Chemistry: What and Why?
Chapter 19 - Hartree-Fock Theory and Geometry Optimization
Chapter 20 - Post Hartree-Fock Theory and Property Calculation
Chapter 21 - Density Functional Theory and Property Calculation
Chapter 22 - Visualization: Making INPUT File and Processing of Output Results
Chapter 23 - Computing Spin Dependent properties
Chapter 24 - Quantum Monte-Carlo Methods
Chapter 25 - Hessian Calculations and Simulation of IR Spectra
Chapter 26 - Molecular Dynamic Simulations
Chapter 27 - A Sample Molecular Dynamics Program
chapter 27A - Computer-program
chapter 27B - Data File
Chapter 28 - Monte Carlo Simulations
Chapter 29 - An Example of Monte-Carlo Simulations: The Langevin Dynamics
Chapter 30 - Viscocity Of Polymeric Liquids Through Monte-carlo Simulations
Chapter 31 - Installation of Gromacs,packmole
Chapter 32 - Computations of Radial Distributions Functions PMFs and Diffusion Constants
Chapter 33 - Molecular dynamics simulation of water
Chapter 34 - Molecular Dynamics simulation of single ion pair in pure water
Chapter 35 - The formation of topology file of a molecule
Chapter 36 - Generation of Topology files of a Protein Chain and Simulations of a Dipeptide