ECTS credits ECTS credits: 4.5
ECTS Hours Rules/Memories Student's work ECTS: 74.2 Hours of tutorials: 2.25 Expository Class: 18 Interactive Classroom: 18 Total: 112.45
Use languages Spanish, Galician
Type: Ordinary Degree Subject RD 1393/2007 - 822/2021
Departments: Physical Chemistry
Areas: Physical Chemistry
Center Faculty of Chemistry
Call: First Semester
Teaching: With teaching
Enrolment: Enrollable
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:
-C. j. Cramer Essentials of Computational Chemistry, John Wiley & Sons (2002).
-F. Jensen, Introduction to Computational Chemistry, 2nd Edition, John Wiley & Sons (1999).
-P.W. Atckins, R.S. Friedman, Molecular Quantum Mechanics, 3rd Ed., Oxford Univ. Press (1997).
-I. b. Levine, quantum chemistry, 5th Ed., Pearson Education (2001).
-A. Szabo, N.S. Ostlund, Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory, Dover Pub., Inc. (1996).
-Bailey Chapman, Lorna ElizabethQuímica cuántica: la química cuántica en 100 problemas, 2013
[84-362-1350-5; 84-362-6674-9] ebook, USC.
- Andrés, Juan, Química teórica y computacional, 2000, [84-8021-312-4; 84-15443-27-7] ebook, USC.
ano:2013
Supplementary bibliography:
-P.W. Atkins, R.S. Friedman, Solutions Manual for Molecular Quantum. Oxford Univ. Press (1997).
Advanced bibliography:
-T. Helgaker, p. Joergensen, j. Olsen, 'Molecular Electronic Structure Theory', John Wiley & Sons (2000).
-J. Simons, j. Nichols, Quantum Mechanics in chemistry, Oxford Univ. Press (1997).
-J. B. Foresman, Æleen Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian, Inc. (1995-96).
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 - Teamwork.
CT7 - Work in a interdisciplinary team.
CT8 - Work in an international context.
CT9 - Skills in interpersonal relationships.
CT10 - Critical reasoning.
CT11 - Ethical commitment.
SPECIFIC
CE4 - Main types of chemical reactions and its main characteristics.
CE12 - 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 - Evaluation, interpretation of chemical data and information ".
The teaching scenario is considered to be scenario 1 (see Observations):
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. The exercises, with the active participation of the student will be resolved in the problem classes: delivery of exercises to the teacher, resolution of exercises in the classroom, etc.
Assistance to these classes is not mandatory, but highly recommended. At the end of some of the lessons tests will be carried out (15 min. approx.) that will be used in the continuous evaluation.
(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 Reference Manual, which will include an introduction to computer work, and in particular its applications to calculations, as well as 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. At the beginning of each session, the students will have to answer for 5 or 10 minutes some questions regarding the exercise that the professor evaluates and takes into account for the final grade. 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 computer media. Thus, from the beginning of the course, the Virtual Campus and Teams will be used in the teaching, this will allow maintaining a safe distance and, if necessary, the easy change of scenery to blended or virtual teaching. Computer programs will also be used to carry out the practical exercises.
Considering the possible total (Scenario 3) or partial (Scenario 2) transition to on-line teaching, from the beginning of the course, students will install these programs on their devices and for this they will have the assistance of the lecturer, if needed. The guidelines established by the USC and the Faculty of Chemistry regarding the change of teaching scenery will be followed.
The teaching scenario is considered to be scenario 1 (see Observations):
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 (10%)
II. Tutorial work (10%)
III. 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.
CONTIGENCE PLAN in the event of a possible change of scenery
1) Objectives: no change
2) Contents: no changes
3) Bibliographic material: no changes
4) Competencies: unchanged
5) Methodology:
Scenario 2: distancing (with partial restrictions on physical presence).
-Theory teaching can be carried out, entirely electronically (in spaces
in which distancing is not possible), or combining 50% with face-to-face teaching, in spaces where distancing is possible. For seminars and practical classes, it will be possible to combine presencial with
on-line teaching, teaching up to a maximum of 50% of the hours telematically, when
distance is required.
- The tutorials will be telematic.
- The final tests will be telematic.
Scenario 3: closure of the facilities (impossibility of face-to-face teaching).
- Teaching will be telematic, with synchronous mechanisms or
asynchronous. In the case of this subject we will do it synchronously.
- The tutorials will be telematic.
- The final tests will be telematic.
6) Assessment system.
For a total (Scenario 3) or partial (Scenario 2) transition to on-line teaching, the continuous assessment will be carried out in the same way as for Scenario 1: using questionnaires via the Virtual Campus, and the results of the practical exercises, and tutorials will be delivered through the Virtual Campus. For the tutorials additionally we will use Teams. The final and second-chance evaluations will be carried out through a written exam ( 1 hour) via the Virtual Campus, followed by oral questions (30 min.) via Teams.
7) Study time and individual work: unchanged
8) Recommendations for the study of the matter: no changes
Berta Fernandez Rodriguez
- Department
- Physical Chemistry
- Area
- Physical Chemistry
- Phone
- 881814278
- berta.fernandez [at] usc.es
- Category
- Professor: University Professor
| Monday | |||
|---|---|---|---|
| 19:00-20:00 | Grupo /CLE_01 | Spanish | Computer room 3.40 |
| 01.27.2022 10:00-14:00 | Grupo /CLE_01 | Biology Classroom (3rd floor) |
| 07.12.2022 16:00-20:00 | Grupo /CLE_01 | Computer room 3.40 |