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Chemistry and Biochemistry
Computational Chemistry (Web)
Syllabus
Co-ordinated by :
IIT Bombay
Available from :
2016-01-13
Lec :
1
Modules / Lectures
Module 1:Introductory Programming
Chapter 1 :Introduction to Computational Chemistry
Chapter 2 : Elements of computer programming-I
Chapter 3 : Elements of computer programming – 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 –I (Hartree-Fock Methods)
Module 2:Ab inito methods and applications
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
Module 3:Classical Molecular Dynamics
Chapter 26 :Molecular Dynamic Simulations
Chapter 27 :A Sample Molecular Dynamics Program
chapter27-A-computer-program
chapter27-B-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
Module 4:Classical Molecular Dynamics using Gromacs
Chapter 31:Installation of Gromacs,packmole,VMD and Chemira
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
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