Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Department of Chemistry

Informatics for Chemists

Computer architecture: Software/hardware hierarchy, parts and pieces, processors and memories, peripherial devices.
Computer networks: Hardware and software, open system interconnect model, ethernet and local area network.
Internet: Transmission protocols; world wide web, uniform resource locator; languages, scripts and editors.
Data: data types and data structures; graphical information; file formats.
Molecular modelling: How are chemical structures stored in the computer ? Connectivity tables, atomic coordinates, hierarchy of molecular objects, force fields and internal coordinates.
Potential energy surfaces: How to find stable structures by energy minimisation.
Quantum chemical methods: Structure of the computational problem, semiempirical methods (NDDO, AM1, INDO/S), advantages compared to force fields.
UNIX (LINUX): Functions of an operating system, users and directories, directory tree.
Algorithms: Definition, top-down design, selection, repetition of steps; algorithms for searching as example; classification w.r.t. running time as a function of problem size.
Data types and structures: Array, pointer, linked list, stack, queue, tree.
Programming in C: Library functions, loops (for, while, do-while), operators (logical, unary, mathematical, relational), data types for C.
Steps in programming, debugging.

Computer exercises

Windows environment: Creating a web page by HTML; Chemistry in the World Wide Web
Molecular Modelling using the HYPERCHEM software; MATHEMATICA applications.
LINUX environment: Introduction into UNIX (LINUX) - Concepts and tools; elements of programming using C as an example.


J. Sauer, Hand-out: "Informatik für Chemiker", Humboldt-Universität, Berlin 2002.
L. Goldschlager and A. Lister, "Computer Science - A Modern Introduction", Prentice-Hall International, London 1988.
C. J. Cramer,
"Essentials of Computational Chemistry, Theory and Models", Wiley 2002.
B. W. Kernighan, D. M. Ritchie, " The C Programming Language, Second Edition, ANSI C", Prentice Hall International, London 1990.
P. Aitken, B, Jones, "Teach yourself C in 21 Days", SAMS Publishing, Camel 1992