Syllabus

Mathematics for chemistry: Fundamental theorem of calculus, series and limits, Euler’s formula, ODEs, Fourier transforms, operators, functions of several variables, matrix eigenvalue problem, vector space, probability, correlations. Basic understanding of computational chemistry, use of Linux operating system.

Numerical computing using scientific language: Elements of Fortran programming, constants, variables and operators, control statements, I/O operations, functions, loops, DATA statements, arrays, sub programs, DATA files. Roots of equations, truncation and round off errors, interpolation, differentiation and integration, linear equations, matrix operations, regression analysis and least square fit.

Applications to chemistry: statistical thermodynamics, chemical kinetics, calculation of energies associated to molecular systems, curve fitting. Use of software packages: visualization and plotting, semi-empirical methods.

This course will explain different mathematical methods and the direct use of numerical methods in chemistry and compare those results with the available experimental data.

CO1: It will help students to solve chemical problems using mathematical and computational techniques
CO2: Basic guidance of quantum chemical calculations and molecular dynamics simulations
CO3: Apply computational chemistry techniques to the problems in various fields like drug discovery, materials science, and environmental chemistry

Donald A. McQuarrie and John D. Simon, Physical Chemistry: A molecular approach, University Science Books, 1997.

S. J. Chapman, Fortran 90/95 for Scientists and Engineers, 2nd Eds, McGraw-Hill, 2003.

William. H. Press,, Numerical recipes: the art of scientific computing, 2nd Edition,, Cambridge University Press, 1992.

Lab Instruction, Lab Instruction, Lab Instruction