Computational Chemistry

Code:

Q4011

Acronym:

Q4011

Level:

400

Keywords
Classification	Keyword
OFICIAL	Chemistry

Instance: 2023/2024 - 1S

Active?	Yes
Responsible unit:	Department of Chemistry and Biochemistry
Course/CS Responsible:	Master in Chemistry

Cycles of Study/Courses

Acronym	No. of Students	Study Plan	Curricular Years	Credits UCN	Credits ECTS	Contact hours	Total Time
M:A_ASTR	0	Study plan since academic year 2023/2024	1	-	6	42	162
			2
M:CTN	0	Official Study Plan since 2020_M:CTN	1	-	6	42	162
			2
M:Q	19	Study plan since academic year 2023/2024	1	-	6	42	162

Teaching language

Suitable for English-speaking students

Objectives

The main goal of this subject is to resort to the basic tools of Theoretical-Computational Chemistry for solving real problems that arise in chemistry and that may be useful to any chemist, physicist or astronomer.

Basically, the following problems will be dealt with:
1. Calculation of Thermodynamic Properties
2. Study of Mechanisms of Chemical Reactions
3. Simulation of Infrared Spectra

 

Learning outcomes and competences

In general, the expected learning outcomes & skills to be developed within this subject are that students strengthen their theoretical foundations, especially in Quantum Mechanics and Statistical Thermodynamics, and learn various techniques applied to computational chemistry, thus envisaging a future teaching/research in the field of Theoretical-Computational Chemistry.

Working method

Presencial

Pre-requirements (prior knowledge) and co-requirements (common knowledge)

Knowledge of chemistry and physical concepts obtained in the UCs of the Bachelor graduation

Program

1. Motivation

2. Essencial Concepts of Quantum Mechanics (Revisions)

3. Approximate Methods

3.1. Ab initio methods, pseudo-potential methods and semi-empirical methods

3.2. Post−Hartree−Fock methods

3.3. Density functional theory

4. Statistical Thermodynamics (ST)

4.1. Basic concepts

4.2. Theoretical distributions ST

4.3. Ideal Gases

4.4. Diluted solutions
4.5. Ideal Solids

5. Theoretical Modelling of Chemical Reactions

5.1. Chemical equilibria in gas phase and in solution

5.2. Mechanisms of chemical reactions (thermal and photochemistry)

6. Infrared Spectra (IR)

6.1. Theoretical simulation of IR spectra

6.2. Applications (Greenhouse effect; Heterogeneous catalysis; nanomaterials)

7. Molecular Symmetry

7.1. Group theory

7.2. Applications

Mandatory literature

André Melo & Natália Cordeiro; Sebenta de apoio - Química Computacional, 2010
Jensen Frank; Introduction to computational chemistry. ISBN: 0-471-98425-6
McQuarrie Donald A.; Statistical mechanics. ISBN: 1-891389-15-7
Levine Ira N.; Quantum chemistry
Atkins P. W.; Physical chemistry. ISBN: 0-19-855284-X

Teaching methods and learning activities

Theoretical presentation of conventional materials illustrating, whenever possible, with practical/technological applications. Resolution of exercises with opportunities to discuss solutions.

The practical classes have a maximum of 20 students divide into ~10 working groups. Classes will be held in a dedicated room equipped with 20 Dual/Intel computers on Linux environment and connected to the Internet, plus a projector and a blackboard. Learning takes place according to a PBL (problem-based learning) paradigm in which students are confronted with a series of problems during the execution of the several projects whose resolution requires knowledge of the underlying theoretical foundations. The teacher will moderate discussions between the working groups and, when necessary for the development of projects, will give a brief demonstration of the theoretical or computational work to be performed in the lab.

Each working group should perform at least three of the practical projects, taking notes of the results, towards preparing the oral presentation of one of the projects (chosen by the group). The oral presentations will take place in the last classe(s) of the semester and will have a maximum duration of 15 minutes, with equal time to both elements of the group. Later, each studentn is followed by a short period of questions from the audience, and is scored by the students and the teacher.

Software

Gaussum
Molden
Gaussian 2009
Gauss View

keywords

Physical sciences > Chemistry > Physical chemistry > Quantum chemistry
Physical sciences > Physics > Thermodynamics > Applied thermodynamics
Physical sciences > Chemistry > Computational chemistry
Physical sciences > Chemistry > Heterogeneous catalysis
Physical sciences > Chemistry > Physical chemistry > Photochemistry
Physical sciences > Physics > Quantum mechanics > Spectroscopy
Physical sciences > Chemistry > Physical chemistry > Surface chemistry

Evaluation Type

Distributed evaluation with final exam

Assessment Components

designation	Weight (%)
Exame	50,00
Prova oral	30,00
Teste	10,00
Trabalho prático ou de projeto	10,00
Total:	100,00

Amount of time allocated to each course unit

designation	Time (hours)
Estudo autónomo	120,00
Frequência das aulas	42,00
Total:	162,00

Eligibility for exams

Eligibility is guaranteed by the following rules for the students:

1 – They should not exceed 1 / 4 of the practical classes envisaged.

2 – They should perform at least three of the five proposed computational projects.

Calculation formula of final grade

 

The final grade is a weighted average of two components:

Practical Component - Continuous assessment (50%), gathered by:

(i) Oral presentation (30%)
(ii) Mini-test (resolution of exercises)  - (10%)
(iii) Evaluation of programming component  - (10%)



Theoretical Component - Final exam (50%)


At the second evaluation, the students can improve the theoretical component.
(The average will be corrected only if the new calculation of the score will lead to a higher value)

Internship work/project

Not applicable

Special assessment (TE, DA, ...)

Working students and association leaders may opt for a practical assessment alternative that consists of making a practical work to be randomly chosen among those held during the semester and prepare its report.

Classification improvement

Improvement of the classification in the academic year in which the student is attending the course can be made as described in the Final Grade Calculation. If the student wishes to improve the grade in the following academic year, it will have to make the theoretical exam. The grade of the practical component cannot be improved.