CALCULATION METHODS FOR CHEMISTRY

The course is among the core educational activities characterizing the three-year degree course in Chemistry and Sustainable Technologies (path in Science and Technology of Bio and Nano-materials), aimed at providing students with the theoretical knowledge and the appropriate methods to model an experiment and to analyse its outcomes. The different methods will be implemented by using appropriate softwares.

KNOWLEDGE AND UNDERSTANDING
Knowledge and understanding of the fundamental principles of the main methodologies for the modelling and analysis of the experimental data (also by using appropriate softwares).
ABILITY TO APPLY KNOWLEDGE AND UNDERSTANDING
Ability to use the concepts learned in order to model the phenomenon and to choice among the different techniques available for the data analysis, to use them for analsing scientific data and to properly employ the corresponding results (where possible, using the software discussed in the course).
ABILITY TO JUDGE
Ability to express a judgment on the outcomes of an experiment.

Basic knowledge in calculus (vectors, matrices, linear algebra, differential and integral calculus) and classical physics. In details, possibly but not necessarily, having passed the corresponding exams (MATHEMATICS AND EXERCISES - 1, MATHEMATICS AND EXERCISES - 2, and GENERAL PHYSICS 1); besides, some basic knowledge of the theory of errors.

Mathematical models of an experiment and experimental measurements. Introduction to the different scales of measurements. Data analysis methods with application to chemistry and spectroscopy based on the uses of the following topics: linear algebra, calculus, minima and maxima of functions, gradient, divergence, integration and numerical computation of two-dimensional integrals - double or surface integrals, linear and non-linear models, methods for solving ordinary differential equations, , eigenvalues, eigenvectors and singular value decomposition (SVD).
Every methods will be presented and discussed also by employing MATLAB/OCTAVE, so during each lecture these softwares will be briefly presented.

Mainly lecture notes.
Philip. R. Bevington, D. Keith Robinson “Data Reduction and Error Analysis for the Physical Sciences”, McGraw-Hill Education, 2003.

Oral examination (generally about 30’).
It consists in the discussion of one example of applications of the methods covered in the course to scientific data using the MATLAB/OCTAVE software, together with the presentation (by using slides in PPT and/or PDF format, max 8 minutes) of the main results thus obtained, followed by some open questions. During the discussion, the presentation and the open questions the student has to demonstrate both the critical learning of the topics of the entire program and the ability to implement them in the project, and that he/she is able to communicate the knowledge learned, and to describe the results obtained from the application of a simulation technique with appropriate language.

oral

Oral examination (generally about 30’).
It consists in the discussion of one example of applications of the methods covered in the course to scientific data using the MATLAB/OCTAVE software, together with the presentation (by using slides in PPT and/or PDF format, max 8 minutes) of the main results thus obtained, followed by some open questions. During the discussion, the presentation and the open questions the student has to demonstrate both the critical learning of the topics of the entire program and the ability to implement them in the project, and that he/she is able to communicate the knowledge learned, and to describe the results obtained from the application of a simulation technique with appropriate language.
Scores in the range of 18-22 will be assigned if the student obtains a sufficient evaluation about knowledge and understanding of the various topics covered during the course, the ability to apply them to the chosen project, the judgment autonomy, and the communicative skills regarding the acquired information and the chose project. Besides, the student must be able to describe, even if with a terminology often non appropriate, the results obtained from applying a given calculation method and the computational project itself.
Scores in the range of 23-26 will be assigned if the student obtains a good evaluation about knowledge and understanding of the various topics covered during the course, the ability to apply them to the chosen project, the judgment autonomy and the communicative skills regarding the acquired information and the chose project. Besides, the student must be able to describe, with terminology often appropriate, the results obtained from applying a given calculation method and the computational project itself.
Scores in the range of 27-30 will be assigned if the student obtains a very good evaluation about knowledge and understanding of all the topics covered during the course, the ability to apply them to the chosen project, the judgment autonomy and the communicative skills regarding the acquired information and the chose project. Besides, the student must be able to describe, with terminology always appropriate, the results obtained from applying a given calculation method and the computational project itself.
To obtain the honors, the evaluation on all the above points must be excellent.

Lectures coupled to examples on the use of some dedicated software packages (mainly MATLAB/OCTAVE); it is recommended to bring a laptop during the lectures.
The slides employed during each lecture (and the corresponding supplementary material) will be downloadable from the MOODLE web pages.

Accessibility, Disability and Inclusion

Accommodation and support services for students with disabilities and students with specific learning impairments:
Ca’ Foscari abides by Italian Law (Law 17/1999; Law 170/2010) regarding support services and accommodation available to students with disabilities. This includes students with mobility, visual, hearing and other disabilities (Law 17/1999), and specific learning impairments (Law 170/2010). In the case of disability or impairment that requires accommodations (i.e., alternate testing, readers, note takers or interpreters) please contact the Disability and Accessibility Offices in Student Services: disabilita@unive.it.