Computational Chemistry

At the end of the course, students are expected to be able to:

- Understand the essential principles and theories in Computational Chemistry.
- To know the most important Computational Chemistry methods.
- To be able to employ some of the most widely used computer chemistry programs.

Introduction to computational methods. Conformational analysis of organic molecules. Calculation of thermodynamic properties and activation energies. Study of mechanisms of organic reactions in gas phase and in solution. Study of systems of atmospheric interest. Molecular dynamics of biological systems.

Basic bibliography:
- J. Harvey, Computational Chemistry, Oxford University Press (2018).
- T. Engel, P. Reid, Physical Chemistry 3ª Ed., Pearson (2013).
- J. Bertran, V. Branchadell, M. Moreno, M. Sodupe, Química Cuántica, Editorial Síntesis (2000).

Supplementary bibliography:
- J. B. Foresman, Æleen Frisch, Exploring Chemistry with Electronic Structure Methods, 3ª Ed., Gaussian, Inc. (2015).

Advanced bibliography:
- C. J. Cramer, Essentials of Computational Chemistry, 2ª Ed., John Wiley & Sons (2005).
- F. Jensen, Introduction to Computational Chemistry, 3ª Ed., John Wiley & Sons (2017).

BASIC AND GENERAL
CB2 - That students can apply their knowledge to their work in a professional manner and have competences typically demonstrated through devising and sustaining arguments and solving problems within their field of study
CB3 - That students have the ability to gather and interpret relevant data (usually within their field of study) to make judgments that include relevant social, scientific or ethical matters
CB4 - That students can communicate information, ideas, problems and solutions to an audience both skilled and unskilled
CB5 - That students have developed those learning skills necessary to undertake further studies with a high degree of autonomy

CROSS
CT6 - Be able to work within a team.
CT7 - Work in a interdisciplinary team.
CT8 - Work in an international context.
CT9 - Aquire skills in interpersonal relationships.
CT10 - Aquire critical reasoning.
CT11 - Achieve ethical commitment.

SPECIFIC
CE4 - Know the main types of chemical reactions and its main characteristics.
CE12 - Know the structure and reactivity of the main classes of biomolecules and the chemistry of the main biological processes.
CE15 - Be aware of and analyze new problems and plan strategies to solve them.
CE16 - Be able to evaluate and interpret chemical data and information.

A) Large group classes: Lesson taught by the teacher that can have different formats (theory, problems,...). During the theory the professor will present the appropriate item, and ask questions and make comments to involve students in the teaching.
Assistance to these classes is not mandatory, but highly recommended.

(B) Practical classes with computer: The student learns the applied part of computational chemistry and consolidates the knowledge acquired in the theory classes. To solve these exercises, the student will have a script for each of the exercises carried out, which will consist of a brief presentation of the of the exercise and the description of the calculation to be carried out, their theoretical foundations, and the results to present. The student must attend each session having previously studied the contents of this manual. After an introduction by the professor, the student will individually carry out the calculations, and will present the results at the end to be evaluated.
Attendance to these classes is compulsory. Misconduct must be supported documentary, accepting exam and health reasons, as well as those cases referred to in the University regulations. Justified missed practical exercises can be carried out on another day/time after agreement with the teacher.

(C) Tutorials: Tutorials programmed by the professor and coordinated by the Faculty have as main activity the presentation and defence of work related to the subject. The student must deliver a summary of the work to be presented in advance. Assistance to these classes is mandatory.

During the classes there will be at all times the support of audiovisual and computational media. Thus, from the beginning of the course, the Virtual Campus will be used in the teaching. Computer programs will also be used to carry out the practical exercises.

1. The student will not be evaluated if he/she does not attend all the mandatory classes: tutorials and computer exercises. Justified missed practical exercises can be carried out on another day/time after agreement with the professor.
2. The evaluation will consist of two parts (% final grade):
2.1 Continuous assessment, which consists of:
i. Delivered tests and active participation in the classes (20%)
II. Computer exercises (20%)
2.2 Final exam (60%)

The exam will include a part of theory and another with computational exercises, similar to those carried out during the teaching. Both parts will have the same weight in the grade.
The grade will not be lower than that of the exam or the averaged of that of the exam and the continuous assessment.

In the exam and in the work carried out throughout the course the following competences are evaluated:

Interactive lessons: CB2-CB5, CT6-CT11, CE4, CE12, CE15, CE16.
Computational lab: CB2-CB5, CT6-CT11, CE4, CE12, CE15, CE16.
Exam: CB2-CB5, CT6-CT11, CE4, CE12, CE15, CE16.


The exams will take place in the computer room.

In cases of fraudulent performance of exercises or tests, we will follow the Regulations for the evaluation of academic performance of students and revision of grades.

The following is recommended: At least 2 hours of study for each teaching hour, 10 hours for the preparation of the tutorial work, and 10 hours for the study related to the computer exercises.

The student should study the theory related to each topic, using the material made available in the USC Virtual Campus and the recommended bibliography, and ask all the questions that may arise to the teacher or his/her classmates. He/she should solved the theory related problems, starting with those proposed in the classes. The degree of success in the resolution of these exercises provides a measure of the student preparation to face the final exam. Those students who have major difficulties when working out the proposed activities should let the teacher know, so that she can analyze the problem and help to solve these difficulties.

-It is advisable to attend the large-group classes.
-It is important to keep the study of matter updated.
-During the study of a topic, it is useful to make a summary of the important points, identifying the concepts and basic equations, knowing both their meaning and the conditions in which they can be applied.
-The resolution of problems is essential for learning the subject.
It can be helpful to follow these steps: (1) List all the relevant information provided by the problem description. (2) Write what must be obtained. (3) Identify the models and equations necessary for solving the problem and apply them correctly. (4) Pay attention to the units. (5) Check the consistency of the final result.
-In classes dedicated to problem resolution, the student must have the problems solved in advance and actively participate in the classes.
-The preparation of the computer exercises is essential prior to starting to deal with them. We will start reviewing the theoretical concepts relevant to each of the exercises, and then carefully read their descripotion, trying to understand the objectives and the way to solve the problem. Any questions that might arise should be consulted in advance.