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Università degli Studi di Parma Università degli Studi di Parma
Degree course in
Chemistry
Università degli Studi di Parma
Department of Chemistry, Life Sciences and Environmental Sustainability

NUMERICAL METHODS IN CHEMISTRY
cod. 1005654

Academic year 2013/14
3° year of course - Second semester
Professor
Academic discipline
Chimica fisica (CHIM/02)
Field
A scelta dello studente
Type of training activity
Student's choice
24 hours
of face-to-face activities
3 credits
hub: PARMA
course unit
in ITALIAN
lectures timetable unavailable
exam calls

Integrated course unit module: COMPUTATIONAL METHOD IN CHEMISTRY: A PRIMER

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Learning objectives

"Metodi Numerici per la Chimica" has the purpose of introducing the basic algorithms for the numerical solution of mathematical equations that describe various chemical and physical-chemical phenomena.

Prerequisites

Basic notions of mathematical analysis.

Course unit content

Numerical methods:

1) Numerical differentiation (ND)

2) Quadrature methods (QM)

3) Methods for the search of roots (RR)

4) Ordinary differential equations (ODE)

Applications:

5) Resolution of chemical kinetics equations (DN,ODE)

6) Numerical analysis of UV/Vis spectra. (ND,QM)

7) van der Waals equation of state (RR)

Full programme

Numerical methods:

1) Numerical differentiation (ND)

2) Quadrature methods (QM)

3) Methods for the search of roots (RR)

4) Ordinary differential equations (ODE)

Applications:

5) Resolution of chemical kinetics equations (DN,ODE)

6) Numerical analysis of UV/Vis spectra. (ND,QM)

7) van der Waals equation of state (RR)

Bibliography

W.H. Press et al "Numerical Recipes: the Art of Scientific Computing", 3rd Ed., Cambridge Univ. Press

Teaching methods

Oral lessons

Assessment methods and criteria

Oral exam

Other information

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