Type A
|
Code |
Competences Specific | | A1.1 |
A1.1. Successfully studying and learning about the chosen research ambit: evaluating the technical and scientific importance, the technological potential and the viability of the nanoscience, design, preparation, properties, processes, developments, techniques and applications of materials. |
| A1.3 |
A1.3 Planning and executing R+D+I projects related to the field of nanoscience, materials and chemical technologies, drawing conclusions and preparing reports. |
| A1.4 |
A1.4. Conceiving, designing, constructing, reformulating and maintaining equipment, applications and efficient designs for experimental and numerical simulation studies in chemical technology. |
| A1.6 |
A1.6. Analyse, identify and evaluate the data obtained from experiments and databases in the field of nanoscience, materials and chemical technology. |
| A2.2 |
A2.2. Critically evaluating the results of research in the field of nanotechnology, materials and products and process design. |
Type B
|
Code |
Competences Transversal | | B4.1 |
B4.1. Continuously learning. |
| B5.3 |
B5.3. Applying critical, logical and creative thought in a research and innovative context. |
Type C
|
Code |
Competences Nuclear | | C1.1 |
Have an intermediate mastery of a foreign language, preferably English |
Type A
|
Code |
Learning outcomes |
| A1.1 |
A1.1 Are familiar with the theories, models and software specific to computational chemistry.
| | A1.3 |
A1.3 Are capable of using computational chemistry techniques in chemical research.
| | A1.4 |
A1.4 Can critically assess information and incorporate it into their own knowledge.
| | A1.6 |
A1.6 Can interpret the results obtained from the application of computational chemistry software to specific applications.
| | A2.2 |
A2.2 Are open to the new technologies and multidisciplinary work.
A2.2 Can interpret the basic literature and applications in computational chemistry.
|
Type B
|
Code |
Learning outcomes |
| B4.1 |
B4.1 Autonomously adopt the appropriate learning strategies in every situation.
B4.1 Set their own learning objectives.
| | B5.3 |
B5.3 Follow a logical method for identifying the causes of a problem.
|
Type C
|
Code |
Learning outcomes |
| C1.1 |
Express opinions on abstract or cultural topics in a limited fashion.
Explain and justify briefly their opinions and projects.
Understand instructions about classes or tasks assigned by the teaching staff.
Understand routine information and articles.
Understand the general meaning of texts that have non-routine information in a familiar subject area.
Write letters or take notes about foreseeable, familiar matters.
|
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). |
Methodologies :: Tests |
|
Competences |
(*) Class hours
|
Hours outside the classroom
|
(**) Total hours |
Introductory activities |
|
1 |
0 |
1 |
Lecture |
|
25 |
45 |
70 |
Practicals using information and communication technologies (ICTs) in computer rooms |
|
35 |
0 |
35 |
Assignments |
|
1 |
15 |
16 |
Problem solving, exercises |
|
1 |
25 |
26 |
Personal tuition |
|
2 |
0 |
2 |
|
Objective short-answer 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. |
Practicals using information and communication technologies (ICTs) in computer rooms |
Practical application of the theory of a knowledge area in a particular context. Practical exercises using ICTs. |
Assignments |
Formulation, analysis, resolution and debate of a problem or exercise related to the topic of the subject. |
Problem solving, exercises |
Essays and other work done by the students |
Personal tuition |
Time that each teacher has to speak to pupils and resolve their doubts. |
Description |
Time that each teacher has to speak to pupils and resolve their doubts before the objective test
- Dr. Carles Bo: cbo@iciq.cat
- Dr. Antonio Rodríguez-Fortea: antonio.rodriguezf@urv.cat
|
Methodologies |
Competences
|
Description |
Weight |
|
|
|
|
Assignments |
|
No assignments |
0 |
Problem solving, exercises |
|
Homework problem solving, individually or in group. |
50 |
Objective short-answer tests |
|
Test about concepts and knowledge, and practical skills. |
50 |
Others |
|
|
|
|
Other comments and second exam session |
|
Basic |
|
1) Jensen, Frank, Introduction to computational chemistry , 2006,
Chichester, England [etc.] : John Wiley & Sons
2) Cramer, Christopher J., Essentials of computational chemistry : theories and
models , 2004, West Sussex : John Wiley & Sons
3)Wolfram Koch, Max C. Holthausen, A chemist's guide to density functional
theory, 2001, Weinheim : Wiley-VCH
4) Foresman, James B., Exploring chemistry with electronic structure methods,
1996, Pittsburg (PA) : Gaussian, 1996 |
Complementary |
|
|
(*)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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