CCFI010 - Computational Chemistry and Fundamentals of Computer Science

courses
ID:
CCFI010
Duration (hours):
48
CFU:
6
SSD:
CHIMICA GENERALE E INORGANICA
Located in:
CHIETI
Url:
MEDICINAL CHEMISTRY AND PHARMACEUTICAL TECHNOLOGY /CORSO GENERICO Year: 5
Year:
2025
Course Catalogue:
https://unich.coursecatalogue.cineca.it/af/2025?co...

Overview

Date/time interval

Primo Semestre (01/10/2025 - 31/01/2026)

Syllabus

Course Objectives

The course aims to provide a general overview of the fundamental aspects of computational chemistry allowing the student to use some basic software (Open Source).

Course Prerequisites

Basic knowledge of General Chemistry and Organic Chemistry.

Teaching Methods

Lectures combined with practical exercises that demonstrate the use of basic techniques using exclusively Open-Source software.

Assessment Methods

The exam includes a computer test. Given one or more molecular structures, the student will have to determine some properties and observables of the proposed structures (for example energy calculation, structure minimization and IR spectrum calculation) using the calculation methods presented during the course. Some questions will then be presented regarding the results obtained and the procedures used.

Texts

1) “Approccio qualitativo alla Chimica computazionale”, Marco Bortoluzzi, ARACNE Editrice.

2) “Essentials of Computational Chemistry - Theories and Models”, Christopher J. Cramer, Wiley.

3) “Chimica Fisica”, Peter William Atkins, Julio de Paula & James Keeler, Zanichelli.

4) “Informatica di base” (VII ed.), Dennis Curtin, Kim Foley, Kunal Sen, Cathy Morin, Agostino Marengo, Alessandro Pagano, McGraw Hill.

Contents

Introduction to Computer Science: Computer architecture and the CPU; examples of HPC infrastructures for scientific computing; use of the linux terminal; computer representation of molecular structures.

Computational Chemistry: introduction to computational chemistry; potential energy surfaces; geometry optimization and conformational search; Molecular Mechanics; Hartree-Fock method and post Hartree-Fock methods; density functional theory (DFT); simulation of IR spectra; main aspects of ab initio methods for the study of biological systems (QM / MM and FMO).

Course Language

Computational Chemistry and basic principles of computer science

Degrees

Degrees

MEDICINAL CHEMISTRY AND PHARMACEUTICAL TECHNOLOGY  
Single-cycle Master’s Degree
5 years
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