Unit CHEMISTRY AT THE COMPUTER
- Course
- Chemistry
- Study-unit Code
- 55073006
- Curriculum
- In all curricula
- Teacher
- Stefano Crocchianti
- Teachers
-
- Stefano Crocchianti
- Hours
- 52 ore - Stefano Crocchianti
- CFU
- 6
- Course Regulation
- Coorte 2020
- Offered
- 2022/23
- Learning activities
- Affine/integrativa
- Area
- Attività formative affini o integrative
- Academic discipline
- CHIM/03
- Type of study-unit
- Opzionale (Optional)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- Italian
- Contents
- Programming for the professional laboratory activity. Theory and implementation of simple scattering codes; introductory guide to the use of Internet and the security of a personal computer.
- Reference texts
- Teacher notes and material available on the course home page. The notes, extracted from the slides shown during the class, are chatty and concern theoretical perspectives and problems implementation choices of the classical scattering problem. They include the derivation of expressions faithfull to the classroom presentation. The web material concern the remaining parts of the course. Due to the constant evolving nature of the topics and to the necessity to link many examples available on the net, the hypertextual form has been selected. Besides, guides to the code implementations are available. Here, after a short introduction to the theoretical issues and the implementation choices, the logical steps and the program execution are guided step by step in a flowchart fashion, discussing intermediate outcomes in addition to the final ones.
- Educational objectives
- The course aims to provide the following main applying knowledges:
- use a computer to help the procedures in a chemistry laboratory
- take advantage of the computer to rationalize experimental results
- employ a computer for experiments feasibility study
- implement algorithms of common use in chemistry (recursive formula, improper integrals, calculate the roots of differential equation, system of equations)
- debugging and professional writing of medium complexity programs
- identification of a missing convergence
- expert use of the Internet
The course moreover provides among others, the following knowledges:
- points grid calculation
- refinement of a function evaluation
- apply a priori models to reactivity study
- theory-experiment comparison in intermolecular interaction study
- fundamental dynamical quantity (scattering angle, deflection function, cross section)
- limits of the classical approach to the reactivity
- numerical instability and cancellation
- methods to lessen convergence problems
- working principles, services and security risks of Internet for a chemistry and a general user - Prerequisites
- The students are expected to implement algorithms using the FORTRAN programming language on a Unix operating system. Programming skills in that language, know how to compile and execute a program on a Unix operating system and having the knowledge of the standard Unix vi editor is mandatory to follow this course with profit. For these reasons having passed the informatics exam of the chemistry degree is recommended.
- Teaching methods
- Classroom lectures presenting theoretical subjects using projected slides and the blackboard. The usefullness of the implemetation choices will be discussed. Writing and execution, under the teacher supervision, of three different computer code related to the classroom lectures will be performed in the laboratory of informatics. The programs outcomes will be discussed with the teacher to evaluate the correctness of the codes and improve the mastery of the theoretical basis. The time devoted to the laboratory activity will be decided depending on the students needs of in-depth analysis and on their programming skills. The teacher is willing to extend the exercitations beyond the scheduled time with whom would be interested and having the time availability.
- Other information
- Attendance to the course is recommended for lectures and mandatory for exercitations.
- Learning verification modality
- The evaluation is by an oral test approx. 20-30 minutes long. The test aims to ascertain:
the student's skill to implement several algorithms useful in the professional practice of the laboratory chemist as well as for the modelists
the knowledge of the main numerical issues and how to solve them
the ability to apply a theoretical approach to a chemical problem (classical scattering) using simple models and considering its importance and limits
whether the student is able to write computer codes to improve its own comprehension of a theory and estimate the predictive capabilities of a model
the knowledge of the range of opportunities offered by internet, its operating principles, the different kinds of servicies and their use, the main security risks coming from the use of a computer in a network and how to lessen them. - Extended program
- Presentation of the course.
Computer molecular models: classical treatments and its limits, modelling potentials.
Calculation of a titration curve.
Grid methods implementation.
Implementation of the calculation of a titration curve with iterative methods.
Elementary numerical integraion methods.
Calculation of the Scattering angle.
Introduction to Internet and its use for the chemist.