1. General information
Course:
COMPUTATIONAL CHEMISTRY
Code:
310584
Type:
CORE COURSE
ECTS credits:
6
Degree:
2326 - MASTER DEGREE PROGRAMME IN CHEMICAL RESEARCH
Academic year:
2019-20
Center:
1 - FACULTY OF SCIENCE AND CHEMICAL TECHNOLOGY
Group(s):
20
Year:
1
Duration:
First semester
Main language:
Spanish
Second language:
Use of additional languages:
English Friendly:
Y
Web site:
Bilingual:
N
Lecturer:
MARIA REYES LOPEZ ALAÑON
- Group(s):
20
Building/Office
Department
Phone number
Email
Office hours
Marie Curie (segunda planta))
QUÍMICA FÍSICA
926052779
reyes.lopez@uclm.es
Lunes y Martes: 11-13 h
Miércoles de 16:30h a 18:30h.
Lecturer:
LUCIA SANTOS PEINADO
- Group(s):
20
Building/Office
Department
Phone number
Email
Office hours
Edifico Marie Curie/2.05
QUÍMICA FÍSICA
926052480
lucia.santos@uclm.es
Lunes y jueves
10.00h-12.00h
miércoles
18h-20h
2. Pre-Requisites
Not established
3. Justification in the curriculum, relation to other subjects and to the profession
Not established
4. Degree competences achieved in this course
| Course competences | |
|---|---|
| Code | Description |
| E02 | Relating the macroscopic and supramolecular properties with those of atoms, molecules and non-molecular chemical compounds. |
| E03 | Knowing the principles of quantum mechanics and their application to the determination of the structure and properties of atoms and molecules. |
| E04 | Knowing the usefulness of the methods of design, simulation and molecular calculations, as well as having skills in the handling of these methods. |
| G01 | Knowing the precision of the experimental data and its use for the planning of experimental research work. |
| T02 | Ability to work in a team and to exercise leadership functions, fostering the entrepreneurial character |
| T04 | Ability to use specific software for research in chemistry. |
| T05 | Ability to obtain bibliographic information at the research level, including Internet resources (databases, specialized scientific bibliography, social networks, etc ...), as well as carry out a selection and classification of it. |
5. Objectives or Learning Outcomes
| Course learning outcomes | |
|---|---|
| Description | |
| To analyze chemical phenomena and processes through simulation at individual level and as a team | |
| To apply computer tools to work with remote work stations, to perform calculations and transfer files from or to them. | |
| To acquire knowledge about the theoretical basis, limitations and application areas of the main methods in Computational Chemistry | |
| To establish structure-reactivity relationships from empirical correlations | |
| To interpret the results of a kinetic or computational study and present them properly, supported by the information obtained from previous bibliographic search | |
| To use properly the research software used in the laboratory and in the computer room | |
| To solve structure, spectroscopy or reactivity problems using theoretical methods. | |
| To combine advanced modeling techniques in Chemistry with the support of computational tools and to develop simulations in order to facilitate the understanding of theoretical and experimental concepts. | |
| Additional outcomes | |
| Not established. |
6. Units / Contents
-
Unit 1:
-
Unit 2:
-
Unit 3:
-
Unit 4:
-
Unit 5:
-
Unit 6:
-
Unit 7:
-
Unit 8:
7. Activities, Units/Modules and Methodology
| Training Activity | Methodology | Related Competences (only degrees before RD 822/2021) | ECTS | Hours | As | Com | R | Description * |
| Class Attendance (theory) [ON-SITE] | Lectures | E02 E03 G01 | 1 | 25 | Y | N | Y | |
| Study and Exam Preparation [OFF-SITE] | Self-study | 1.5 | 37.5 | Y | Y | Y | ||
| Workshops or seminars [ON-SITE] | 0.4 | 10 | Y | N | Y | |||
| Computer room practice [ON-SITE] | Work with simulators | 0.9 | 22.5 | Y | Y | Y | ||
| Practicum and practical activities report writing or preparation [OFF-SITE] | Self-study | 0.88 | 22 | Y | Y | Y | ||
| Writing of reports or projects [OFF-SITE] | Guided or supervised work | 1 | 25 | Y | N | Y | ||
| Final test [ON-SITE] | Self-study | 0.12 | 3 | Y | Y | Y | ||
| Other off-site activity [OFF-SITE] | Self-study | 0.2 | 5 | Y | N | Y | ||
| Total: | 6 | 150 | ||||||
| Total credits of in-class work: 2.42 | Total class time hours: 60.5 | |||||||
| Total credits of out of class work: 3.58 | Total hours of out of class work: 89.5 | |||||||
As: Assessable training activity Com: Training activity of compulsory overcoming R: Rescheduling training activity
8. Evaluation criteria and Grading System
| Grading System | |||
| Evaluation System | Face-to-Face | Self-Study Student | Description |
| Assessment of activities done in the computer labs | 25.00% | 25.00% | |
| Practicum and practical activities reports assessment | 10.00% | 10.00% | |
| Assessment of problem solving and/or case studies | 15.00% | 15.00% | |
| Assessment of active participation | 5.00% | 5.00% | |
| Final test | 45.00% | 45.00% | |
| Total: | 100.00% | 100.00% | |
Evaluation criteria for the final exam:
Evaluation criteria not defined
Specifications for the resit/retake exam:
Evaluation criteria not defined
Specifications for the second resit / retake exam:
Evaluation criteria not defined
9. Assignments, course calendar and important dates
| Not related to the syllabus/contents | |
|---|---|
| Hours | hours |
10. Bibliography and Sources
| Author(s) | Title | Book/Journal | Citv | Publishing house | ISBN | Year | Description | Link | Catálogo biblioteca |
|---|---|---|---|---|---|---|---|---|---|
| http://www.cup.uni-muenchen.de/oc/zipse/computationalchemistry1.html | |||||||||
| http://www.cup.uni-muenchen.de/oc/zipse/computationalchemistry2.html | |||||||||
| C. J. Cramer | Essentials of Computational Chemistry | N.Y | John Wiley&Sons, LTD | 0-471-48552-7 | 2002 | ||||
| F. Jensen | Introduction to Computational Chemistry | N.Y | John Wiley&Sons LTD | 13-978-0-470-01187-4 | 2007 | ||||
| I.N. Levine | Química Cuántica | Madrid | Prentice Hall | 84-205-3096-4 | 2001 | ||||
| J. Bertrán, V. Branchadell; M. Moreno y M. Sodupe | Química Cuántica | Madrid | Síntesis | 84-7738-742-7 | 2002 | ||||
| J.B. Foresman and A,. Frisch | Exploring Chemistry with Electronic Structure Methods | Pittsburgh | Gaussian Inc | 0-9636769-3-8 | 1996 | ||||
| J.L Calais | Quantum Chemistry Workbook | John Wiley&Sons. INC | 0-471-59435-0 | 1994 |
|
||||
| Juan Andrés, J. Bertrán (eds) | Química Teórica y Computacional | Castellón | P. de la Universidad Jaume I Castellón | 84-8021-312-4 | 2000 | ||||
| L.E. Bailey, M.D.Trotiño | Q.C. La Química Cuántica en 100 problemas | Madrid | UNED | 84-362-1350-5 | 2004 |