Computers in chemical laboratory and basics of programming

General data

Course ID:	1200-1WSPPL3
Erasmus code / ISCED:	13.3 Kod klasyfikacyjny przedmiotu składa się z trzech do pięciu cyfr, przy czym trzy pierwsze oznaczają klasyfikację dziedziny wg. Listy kodów dziedzin obowiązującej w programie Socrates/Erasmus, czwarta (dotąd na ogół 0) – ewentualne uszczegółowienie informacji o dyscyplinie, piąta – stopień zaawansowania przedmiotu ustalony na podstawie roku studiów, dla którego przedmiot jest przeznaczony. / (0531) Chemistry The ISCED (International Standard Classification of Education) code has been designed by UNESCO.
Course title:	Computers in chemical laboratory and basics of programming
Name in Polish:	Wspomaganie komputerowe pracowni chemicznej z elementami programowania - laboratorium
Organizational unit:	Faculty of Chemistry
Course groups:
ECTS credit allocation (and other scores):	(not available) Basic information on ECTS credits allocation principles: the annual hourly workload of the student’s work required to achieve the expected learning outcomes for a given stage is 1500-1800h, corresponding to 60 ECTS; the student’s weekly hourly workload is 45 h; 1 ECTS point corresponds to 25-30 hours of student work needed to achieve the assumed learning outcomes; weekly student workload necessary to achieve the assumed learning outcomes allows to obtain 1.5 ECTS; work required to pass the course, which has been assigned 3 ECTS, constitutes 10% of the semester student load. view allocation of credits
Language:	Polish
Type of course:	elective courses
Prerequisites (description):	Basic skills of using the computer.
Mode:	Classroom
Short description:	HyperChem package - its description and basic functions. The construction of chemical molecules, the measurements of the molecular parameters (dimensions, valence angles). Simple calculations of the charge distribution in a molecule, simulation of IR spectra, normal modes. The molecule-molecule interactions simulation. Molecular dynamics simulation of motion of molecules. Construction of algorithms and their codes in Fortran. Simple numerical problems and their solution by computer programming. Writing the source codes and their execution. The problems of numerical stability of algorithms.
Full description:	HyperChem package - its description and basic functions. The construction of chemical molecules, their visualization. Determination of the molecular parameters (dimensions, valence angles). Examplification of simple calculations of the charge distribution in a molecules, simulation of IR spectra, normal modes. The molecule-molecule interactions simulation. Molecular dynamics simulation of motion of molecules. Flowcharts of algorithms. Construction of algorithms featuring loops and branching of algorithms. Elements of FORTRAN language: types of variables, indexing, INPUT-OUTPUT commands, DO loops, logical operations, relational operands. Writing codes in FORTRAN. Simple numerical problems and their solution by computer programming. Writing the source codes and their execution. The problems of numerical stability of algorithms.
Bibliography:	1. Metody numeryczne Zenon Fortuna, Bohdan Macukow, Janusz Wąsowski WNT 2006 2. Lekcja programowania Brian W. Kernighan , Rob Pike WNT 2002. 3. Programowanie od podstaw Adrian Kingsley-Hughes Wydawnictwo Helion , 2005 4. Podstawy obliczeń chemicznych z programami komputerowymi, W. Ufnalski WNT 1999
Learning outcomes:	Improvement the ability of use the chemistry-oriented programs and the use of the chemical databases. Skills of writing simple codes as well as the modification of existing program codes. Skills of computer techniques used in the chemical laboratory.
Assessment methods and assessment criteria:	Short tests during the course – evaluation of the skills
Practical placement:	Does not concern

This course is not currently offered.

Course descriptions are protected by copyright.
Copyright by University of Warsaw.