NUMERICAL METHODS IN CHEMISTRY
cod. 1005654

Academic year 2018/19
3° year of course - Second semester
Professor
Cristina SISSA
Academic discipline
Chimica fisica (CHIM/02)
Field
Attività formative affini o integrative
Type of training activity
Related/supplementary
24 hours
of face-to-face activities
3 credits
hub: PARMA
course unit
in ITALIAN

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

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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2030 agenda goals for sustainable development

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