Computational Chemistry

The aim of this course is to teach the students the fundamentals of computational methods that are currently used to calculate the structure, properties and molecular reactivity of organic, bio-organic and organometallic species.
It is also intended that the student acquires skills in the use of practical tools to carry out these calculations.
At the end of the course the student will be able to decide and apply the appropriate methods to each problem, using some of the most commonly used programs.

Contents:

1. Introduction. Computational methods.
2. Molecular mechanics. Molecular dynamics.
3. Approximate methods in quantum chemistry: variational and perturbation methods. Born-Oppenheimer approximation. Polyelectronic wave function.
4. Semi-empirical methods.
5. Hartree-Fock method.
6. Advanced methods (CI, MP, CC). Density functional theory. Electron density analysis methods. Mixed methods.
7. Chemical reactivity. Potential energy surfaces.
8. Calculations taking into account solvent.

Basic (reference manuals):
1.- A. R. Leach, Molecular Modelling, Principles and applications (2nd Edition) Pearson, 2001.
2.- S. M. Bachrach, Computational Organic Chemistry (2nd Edition) Wiley, 2014.
3.- C. J. Cramer, Essentials of Computacional Chemistry: Theories and Models, (2nd Edition) Wiley, 2004.
4.- F. Jensen, Introduction to Computacional Chemistry, (2nd Edition) Wiley, 2007.
5.- J. B. Foresman, A. Frisch, Exploring Chemistry with electronic Structure Methods. (2nd Edition) Gaussian, Inc. Pittsburgh, PA. 1996.

Complementary:
1.- B. M. Rode, T. S. Hofer, M. D. Kugler, The basics of Theoretical and Computational Chemistry, Wiley, 2007.
2.- I. N. Levine, Quantum Chemistry (7th Edition), Pearson, 2014.
3.- J. Bertran, V. Branchadell, M. Moreno, M. Sodupe, Química Cuántica, Fundamentos y Aplicaciones Computacionales (2ª Edición), Síntesis, 2002.

BASIC AND GENERAL COMPETENCES:
CB6- Possess and understand knowledge that provides a basis or opportunity to be original in the development and / or application of Ideas, often in a research context.
CB7- That the students know how to apply the acquired knowledge and their ability to solve problems in new or little-known environments within broader (or multidisciplinary) contexts related to their area of study.
CB9- That students know how to communicate their conclusions and the latest knowledge and reasons that support them to specialized and non-specialized audiences in a clear and unambiguous way.
CB10- That students possess the learning skills that allow them to continue studying in a way that will have to be largely self-directed or autonomous.
CG1- Work as a team with efficiency in their professional and / or research work.
CG3- Access the necessary information (databases, scientific articles, etc.) and have sufficient criteria for its interpretation and use.
CG5- Be well adapted to follow future PhD studies in multidisciplinary areas.
CG6- Be well adapted to develop a job in technology companies related to Organic Chemistry.
CG7- Present the results of an investigation or a technical report.

TRANSVERSAL COMPETENCES:
CT1- Manage computer tools and information and communication technologies, as well as access to online databases.
CT4- Apply the concepts, principles, theories or models related to Organic Chemistry to new or little known environments, within multidisciplinary contexts.
CT6- Demonstrate learning capacity and autonomous work for the development of their professional life.

SPECIFIC COMPETENCES:
CE3- Know the most common methods for the theoretical study of organic molecules and reaction mechanisms.

The course includes:
- Oral presentations, supported by computer equipment
- Individual or small group tutorials
- Resolution of practical exercises (problems, questions type test, interpretation and processing of information, evaluation of scientific publications, etc.)
- Seminars, problem classes and / or expert conferences
- Individual or group works
- Oral presentations on previously prepared topics, including discussion with classmates and teachers
- Use of specialized computer programs and the internet. Online teaching support (Virtual campus)
- Online teaching support (Virtual Campus)
- Carrying out objective tests to corroborate the acquisition of knowledge, skills and aptitudes
- Practices carried out in a computer room

ASSESSMENT SYSTEM -- WEIGHT
Final exam -- 55%
Resolution of exercises and practical examples -- 20%
Case study and the presentation of the corresponding written report -- 15%
Oral presentation (papers, reports, problems and cases) -- 10%


The class attendance is mandatory and at least an 80% class presence will be required to pass the course.
The evaluation of this course will be done by means of the continuous assessment and completion of a final exam.
Continuous assessment (N1) will be 45% of the qualification and will consist of interactive classes (seminars and tutorials) dedicated to the resolution of exercises and practical examples.
The final exam (N2) will cover all the contents of the course. It will include the resolution of one (or more) practical exercises and the presentation of the corresponding written report.
The student's score will result of applying the following formula:
Final score = 0.45 x N1 + 0.55 x N2
N1 and N2 are the grades corresponding to the continuous assessment (0-10 scale) and the final exam (0-10 scale), respectively.
The repeaters will be subject to the same rules of class attendance than those who take the course for first the time.
In cases of fraudulent performance of exercises or tests, the provisions of the Regulations for the evaluation of student academic performance and review of grades will apply.

ACTIVITY - HOURS - PRESENTIALITY
Theoretical face-to-face classes (lecture and expository classes) - 2 - 100%
Preparation, presentation and discussion of seminars - 3 - 100%
Scheduled tutoring - 2 - 100%
Supervised computational practical work - 14 - 100%
Evaluation and / or examination - 3 - 100
Bibliographic searches and database utilization - 6 - 0%
Preparation and study of tests - 45 -- 0%

TOTAL HOURS:
Contact hours: 21
Non-contact hours: 51
Evaluation hours: 3
Total workload: 75

It is essential to attend classroom activities and the study of the subject must be accompanied by practice. It is recommended the individual repetition, outside the classroom hours, of the practical exercises carried out in class introducing variations

The students are required a minimum of computer skills

In cases of fraudulent performance of exercises or tests, the provisions of the Regulations for the evaluation of student academic performance and review of grades will apply.