Unit COMPUTER CHEMISTRY
- Course
- Chemistry
- Study-unit Code
- 55071812
- Curriculum
- In all curricula
- Teacher
- Stefano Crocchianti
- Teachers
-
- Stefano Crocchianti
- Hours
- 57 ore - Stefano Crocchianti
- CFU
- 6
- Course Regulation
- Coorte 2021
- Offered
- 2022/23
- Learning activities
- Base
- Area
- Discipline matematiche, informatiche e fisiche
- Academic discipline
- INF/01
- Type of study-unit
- Obbligatorio (Required)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- Italian
- Contents
- Computer architectures and system software. Introduction to the operating systems: Microsoft and Unix. Text editors. Compilation. The Fortran language. Implementation of simple algorithms to solve scientific problems.
- Reference texts
- A. Laganà, A. Riganelli, S. Crocchianti, Note di Informatica, Ediz. Morlacchi
The hypertextual material available at the course web portal (in italian) about the subjects presented during the lectures but not covered by the book because connected to fast evolving tecnologies and topics.
The portal presents also answers to frequently asked questions about the course, a web form to know privately the written exam result, course, exercitations and exams time schedule, recommended software for personal training, past tests (some of them with answers), current and previous years tests statistics, detailed (lesson by lesson) description of the program, extended bibliography, logic tests, etc.
As an alternative:
- A structured approach to fortran 77 programming, T. M. R. Ellis, Addison-Wesley International
- Gary B. Shelly, Misty E. Vermaat Discovering COMPUTERS FUNDAMENTALS, Course Technology, Cengage Learning
- A. S. Tanenbaum, Structured Computer Organization, 6th ed., Pearson - Educational objectives
- Main goals of the course are:
enable the students to think in a formal, logical and structured way;
increase students awareness of their intuitive methods to solve problems;
enable to design algorithms allowing to solve using a computer scientific problems commonly run into the degree and the chemist career;
acquire fundamentals of the thought experiment, the basis of the scientific method itself, enabling to predict the possible outcam of a test;
being able to autonomously verify its own algorithms by using a simplified version of a prominent programming language (FORTRAN), purposely designed to solve scientific and mathematical problems;
the kwnowledge of the computer operating principles and components. - Prerequisites
- There are no real prerequisites to attend the course. It expects students do not have any knowledge of informatics matter and it tries to make them progress as a whole, thoughout the classroom lessons, class and laboratory exercitations. Nevertheless, although not essential, basic knowledge of mathematics (polinomials, equations, integrals, series) and geometry (vectors and matrix calculations) is welcome.
- Teaching methods
- Classroom lectures presenting the theoretical subjects using projected slides and the blackboard. Classroom exercitations on every subject related to the programming language. Writing and execution, performed in groups of two students under the teacher supervision, of many computer codes related to the classroom lectures will be performed in the laboratory of informatics. The programs outcomes will be discussed with the teacher and suggestions about how to improve students programming skills on writing computer codes and their debugging will be given. Most of the exercitations are 2 hours long. Usually the exercitation goals are achieved during the first hour. The teacher is nevertheless willing to extend the exercitations beyond the scheduled time with whom would be interested.
- Other information
- Attendance to the course is recommended for lectures, particularly those on programming. Attendance to the exercitations is mandatory.
- Learning verification modality
- The grading scheme has 3 components: laboratory practice, written and oral tests. The laboratory practices are 8, 2 hours long and are carried out through the whole semester. Their evaluation criteria, in decreasing order of importance, is: attendance, commitment and skill. It has to be stressed the most significant parameter is the attendance, which is mandatory to access the final exam. The written test consists of 3 questions to be answered in 2 hours. The first question asks to write a FORTRAN code to solve a simple scientific problem (usually loosely connetected to the topics covered by the courses of the degree or to the professional life of a chemist). The maximum score is 20/30. The others two questions, whose maximum score is 5/30 each, ask to write a short, concise tecnical report (max. half of a page) describing a descriptive/theoretical topic presented during the course. Usually 1 or 2 days later the oral exam takes place.
It consists of a conversation 20-30 minutes long, discussing the written test with questions on all the topics presented during the course. The main goal of the laboratory exercitations is to ease students assimilation of the programming concepts. The evaluation aims to ascertain the real commitment of the student during the exercitations. The written test will asses the student ability to proceed from a scientific problem to a coherent sequence of logical-mathematical steps that can be coded using a programming language. The oral test have to evaluate the student's mastery of theoretical basis of informatics (operating systems, basis of the theory of informatics, fundamental componets of a computer, common and innovative computer architectures, computer networks) and the theoretical fundamentals of a programming language. - Extended program
- Presentation of the course.
Computer architecture: microprocessor, computer monoprocessor, computer networks and concurrent computing.
Operating systems.
Elements of the Microsoft operating systems.
Elements of Unix operating systems.
Programming logic: programming structure; counters, accumulation and convergence procedures. Simple
algorithms.
The Fortran programming language.