Computer in Chemistry

History of computers, basic structure of computers, generation of computers, computer languages and their types, types of  memory – Primary and secondary, input and output devices, differences between various types of operating systems, internet surfing through search engines.

Word Processor Software: Formatting, inserting tables, track changes, comments.

Spreadsheet Software: Autofill option, charts, basic functions, statistical analysis through Excel- correlation coefficient, regression analysis of straight line relationship (least square method), regression coefficient, and criteria for rejection of an observation: T- test, F- test and Q- test.

Presentation software: Creating a master slide, inserting images and tables, running a slide show, object linking and embedding (OLE).

Google Drive: Working on Google Docs, Google Sheets, and Google slides.

Simulation Software: Introduction.

Principles of programming, algorithms and flowcharts, history of C language, constants and variables, data types, operations and symbols, expressions, arithmetic assignment statement, input and output format statement. Selection statements – if then else, nested if, switch case. Iterations and looping - for, while, do-while.

Development of small computer codes involving simple formulae in chemistry, such as vander Waals equation, pH titration, kinetics, radioactive decay; evaluation of lattice energy and ionic radii from experimental data.

Development of small computer codes to calculate the molecular weights of organic compounds, determination of percentages of element in an organic compound, determination of molecular weights of organic compounds by experimental methods, to calculate wavelength for conjugated dienes and enones.

Development of small computer codes to calculate bond order, electron density, Fukui functions at different atoms in simple molecules like methyl chloride, acetyl chloride, acetic acid, acetaldehyde, nitrobenzene. NBO analysis.

Programs for calculating simple properties of organic molecules.