Type A
|
Code |
Competences Specific |
|
Common |
|
AC4 |
CE4-Use the basic tools of molecular design. |
|
AC6 |
CE6-Have a fluent command of the specialized terminology in English related to the fields of synthesis, catalysis and molecular design. |
|
AC10 |
CE10-Use theoretical chemistry programmes as a tool for correlating the structure of a material with its properties. |
Type B
|
Code |
Competences Transversal |
|
Common |
|
BC2 |
CT2-Forming opinions on the basis of the efficient management and use of information |
|
BC3 |
CT3-Solve complex problems critically, creatively and innovatively in multidisciplinary contexts |
|
BC7 |
Apply ethical principles and social responsibility as a citizen and a professional. |
Type C
|
Code |
Competences Nuclear |
Objectives |
Competences |
Understanding of Computational Chemistry theories, models and specific software. |
AC4 AC6 AC10
|
|
|
Being able to use Computational Chemistry techniques in chemical research. |
AC4 AC6 AC10
|
|
|
Being able to interpret basic literature and applications of Computational Chemistry. |
AC6
|
|
|
Acquire skills to interpret the results of Computational Chemistry software when it is applied to specific problems.
|
AC10
|
BC2 BC3 BC7
|
|
Critically evaluating information and incorporating it into the knowledge base.
|
|
BC2
|
|
Acquiring an open mind towards new technologies and multidisciplinary work.
|
|
BC7
|
|
Topic |
Sub-topic |
1. Computational software and graphical user interfaces. |
Visualizers and Builders |
2. Classical versus quantum methods |
Molecular mechanics. Ab initio methods. Semiempirical methods. DFT methods. |
3. Molecular structure and energy in gas phase. |
Potential energy surfaces. Characterization of stationary points. |
4. Analysis of the potential energy surface. |
Vibrational analysis. IR and Raman spectroscopies. Basic thermodynamic functions. |
5. Reactivity. |
Transition state theory. Algorithms and strategies for locating transition states. Selectivity. Enantioselectivity. |
6. Calculation of the energy in complex systems. |
Solvation effects. Large size molecules. Hybrid methods. |
7. Classical molecular dynamics. |
Conformational analysis. Molecular simulations. |
8. Advanced spectroscopies and other properties |
UV, CD, NMR. pK. Redox potentials. |
9. Analysis of results (I) |
Molecular orbital diagrams. Population analysis. Natural orbitals (NBO). Qualitative theories. Woodward-Hoffmann rules. Interaction energy decomposition schemes. |
10. Analysis of results (II) |
Visualization of molecular functions (electronic density, electrostatic potential). Introduction to the theory of atoms in molecules (AIM). |
11. Introduction to Linux and script programming. |
Basic Linux commands. Queueing systems. Shell scripts. |
Methodologies :: Tests |
|
Competences |
(*) Class hours |
Hours outside the classroom |
(**) Total hours |
Introductory activities |
|
1 |
0 |
1 |
|
Lecture |
|
25 |
45 |
70 |
IT-based practicals in computer rooms |
|
35 |
0 |
35 |
Problem solving, exercises |
|
0 |
25 |
25 |
Assignments |
|
0 |
15 |
15 |
|
Personal attention |
|
2 |
0 |
2 |
|
Short-answer objective tests |
|
2 |
0 |
2 |
|
(*) On e-learning, hours of virtual attendance of the teacher. (**) The information in the planning table is for guidance only and does not take into account the heterogeneity of the students. |
Methodologies
|
Description |
Introductory activities |
Activities designed to make contact with students, collect information from them and introduce the subject. |
Lecture |
Description of the contents of the subject. |
IT-based practicals in computer rooms |
Practical application of the theory of a knowledge area in a particular context. Practical exercises using ICTs. |
Problem solving, exercises |
Formulation, analysis, resolution and debate of a problem or exercise related to the topic of the subject. |
Assignments |
Essays and other work done by the students |
Personal attention |
Time that each teacher has to speak to pupils and resolve their doubts. |
|
Personal attention |
IT-based practicals in computer rooms |
|
Description |
Time that each professor has to speak to students and solve their doubts. Students can contact either by e-mail or in their offices. In the latter case, appointments have to be made. Dr. Carles Bo: cbo@iciq.es Dr. Antoni Rodríguez: antonio.rodriguez@urv.cat |
|
|
Description |
Weight |
Problem solving, exercises |
Homework problem solving, individually or in group. |
50 |
Short-answer objective tests |
Test about concepts and knowledge, and practical skills. |
50 |
|
Other comments and second exam session |
During the exams, any mobil telephone, tablet or other device that has not been expressly authorized for the exam must be switched off and out of view. Any attempt to pass any exam of any subject by fraudulent means (be this physical or electronic) will result in the student being awarded a fail for the exam in question. In addition to this, the gravity of the offence may lead the faculty/school to propose that the student be subjected to disciplinary proceedings, which will be initiated by a resolution from the rector. |
Basic |
Jensen, Frank, Introduction to computational chemistry , 2006, Chichester, England [etc.] : John Wiley & Sons
Cramer, Christopher J., Essentials of computational chemistry : theories and models , 2004, West Sussex : John Wiley & Sons
Wolfram Koch, Max C. Holthausen, A chemist's guide to density functional theory, 2001, Weinheim : Wiley-VCH
Foresman, James B., Exploring chemistry with electronic structure methods, 1996, Pittsburg (PA) : Gaussian, 1996
|
|
Complementary |
|
|
Subjects that continue the syllabus |
THEORETICAL METHODS FOR DETERMINING ELECTRONIC AND MOLECULAR STRUCTURE/13685206 | COMPUTATIONAL MODELLING IN CATALYSIS AND MATERIALS SCIENCE/13685211 |
|
(*)The teaching guide is the document in which the URV publishes the information about all its courses. It is a public document and cannot be modified. Only in exceptional cases can it be revised by the competent agent or duly revised so that it is in line with current legislation. |
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