COMPUTATIONAL CHEMISTRY
cod. 07509

Academic year 2015/16
2° year of course - First semester
Professor
Roberto CAMMI
Academic discipline
Chimica fisica (CHIM/02)
Field
Attività formative affini o integrative
Type of training activity
Related/supplementary
52 hours
of face-to-face activities
6 credits
hub: PARMA
course unit
in - - -

Learning objectives

The course is aimed at the knowledge of theoretical basis of the computational quantum chemistry and at their use for the characterization of molecular properties and of molecular processes.

Prerequisites

Basic elements of molecular quantum mechanics

Course unit content

1. Introduction to computational chemistry

2. Hartree-Fock method

3. One-electron properties

4. Basis Sets for expansion of molecular orbitals

5. Geometry optimization

6. Electron correlation methods

7. Density Functional theory

8. Molecular response properties

9. Statistical thermodynamics and transition state theory

10. Solvation models

Full programme

1. Introduction to computational chemistry

2. Hartree-Fock method

3. One-electron properties

4. Basis Sets for expansion of molecular orbitals

5. Geometry optimization

6. Electron correlation methods

7. Density Functional theory

8. Molecular response properties

9. Statistical thermodynamics and transition state theory

10. Solvation models

Bibliography

F. Jensen “Introduction to Computational Chemistry”, Wiley, 1996;
J.B. Foresman and Ae. Frisch, “Exploring Chemistry with Electronic Structure Methods”, 2nd Edit., Pittsburg,1994

Teaching methods

Oral lessons and computational practice.

Assessment methods and criteria

Oral examination and computational project.

Other information

- - -

2030 agenda goals for sustainable development

- - -

Contacts

Toll-free number

800 904 084

Student registry office

Tel. +39 0521 905116
E-mail segsmfn@unipr
 

Quality assurance office

Education manager:
Dr. Marco Squarcia
Tel. +39 0521 906094
Office E-mail segreteria.smfi@unipr
Manager E-mail marco.squarcia@unipr.it

 

President of the degree course

Prof. Luigi Cristofolini
E-mail: luigi.cristofolini@unipr.it

Deputy President of the degree course

Prof. Eugenia Polverini
E-mail eugenia.polverini@unipr.it


Faculty advisor

Prof. Danilo Bersani
E-mail danilo.bersani@unipr.it

Prof.ssa Antonella Parisini
E-mail: antonella.parisini@unipr.it 

Prof. Francesco Cugini
E-mail: francesco.cugini@unipr.it 

Career guidance delegate

Prof. Alessio Bosio
E-mail alessio.bosio@unipr.it

Tutor Professors

Prof. Marisa Bonini
E-mail marisa.bonini@unipr.it

Prof. Stefano Carretta
E-mail stefano.carretta@unipr.it

Prof. Eugenia Polverini
E-mail eugenia.polverini@unipr.it

Prof. Cristiano Viappiani
E-mail cristiano.viappiani@unipr.it

 

Erasmus delegates

Prof. Bersani Danilo 
E-mail: bersani.danilo@unipr.it

Prof. Guido D'Amico
E-mail:guido.damico@unipr.it

Quality assurance manager

Prof. Paolo Santini 
E-mail: paolo.santini@unipr.it 

Tutor students

Dott. Alessandro Testa
E-mail: alessandro.testa@unipr.it

Contact person for students of vulnerable groups

Prof. Andrea Baraldi Tel: 0521.905234
E-mail: andrea.baraldi@unipr.it