Type A
|
Code |
Competences Specific |
|
Common |
|
AC4 |
Use the basic tools of molecular design. |
|
AC6 |
Have a fluent command of the specialized terminology in English related to the fields of synthesis, catalysis and molecular design. |
|
AC10 |
Use theoretical chemistry programmes as a tool for correlating the structure of a material with its properties. |
Type B
|
Code |
Competences Transversal |
|
Common |
|
BC1 |
Use initiative to autonomously integrate different theories and models into a personal and creative synthesis adapted to personal professional needs. |
|
BC3 |
Apply critical, logical, creative and cutting-edge thinking in a research context. |
Type C
|
Code |
Competences Nuclear |
|
Common |
|
CC1 |
Make sophisticated use of advanced information and communication technologies. |
|
CC2 |
Manage information and knowledge. |
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
|
|
CC2
|
Acquire skills to interpret the results of Computational Chemistry software when it is applied to specific problems.
|
AC10
|
BC3
|
|
Critically evaluating information and incorporating it into the knowledge base.
|
|
BC1 BC3
|
|
Acquiring an open mind towards new technologies and multidisciplinary work.
|
|
BC3
|
CC1 CC2
|
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 |
Practicals using information and communication technologies (ICTs) in computer rooms |
|
35 |
0 |
35 |
Problem solving, exercises |
|
0 |
25 |
25 |
Assignments |
|
0 |
15 |
15 |
|
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. |
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 tuition |
Time that each teacher has to speak to pupils and resolve their doubts. |
|
Personal tuition |
Practicals using information and communication technologies (ICTs) in computer rooms |
|
Description |
Time that each teacher has to speak to pupils and resolve their doubts before the objective test |
|
|
Description |
Weight |
Problem solving, exercises |
Homework problem solving, individually or in group. |
20 |
Assignments |
Individual research project |
30 |
Objective short-answer tests |
Test about concepts and knowledge, and practical skills. |
50 |
|
Other comments and second exam session |
|
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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