IDENTIFYING DATA 2020_21
Subject (*) INTRODUCTION TO COMPUTATIONAL CHEMISTRY Code 13685101
Study programme
Synthesis, Catalysis and Molecular Design (2013)
 Cycle 2nd
Descriptors Credits Type Year Period
6 Compulsory First AN
Language
Anglès
Department Physical and Inorganic Chemistry
Coordinator
BO JANÉ, CARLES
 E-mail antonio.rodriguezf@urv.cat
Lecturers
RODRÍGUEZ FORTEA, ANTONIO
Web
General description and relevant information Computational Chemistry is nowadays a mature area in modern Chemistry that provides information for understanding chemical phenomena at the molecular level, and that has a high predictive power regarding molecular structure, properties and reactivity. This course deals with the description of the theoretical methods that form the basis of Computational Chemistry, and its application to study molecular systems. It will follow a mixed theoretical/practical approach. From basic examples and case studies related to catalysis, students will learn how to use modern software correctly and in a critical manner. The main aim is that students earn knowledge for understanding current scientific literature, and the expertise needed to attack problems in chemical synthesis and catalysis autonomously.

Competences
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 CT7-Apply ethical principles and social responsibility as a citizen and a professional
Type C Code Competences Nuclear

Learning aims
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

Contents
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.

Planning
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
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.

Personalized attention
 
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 

Assessment
  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.

Sources of information

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

Recommendations

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.