Estudia

• Capacitat per analitzar críticament a partir de la recollida d'informació i la interpretació de dades , situacions complexes i dissenyar estratègies creatives i innovadores per resoldre-les
• Saber comunicar-se oralment i per escrit en l'àmbit científic i professional , utilitzant les llengües pròpies i l'anglès
• Treballar en equip contribuint a l'elaboració de projectes específics i multidisciplinaris
• Relacionar les propietats macroscòpiques de la matèria amb les característiques i estructura de les molècules individuals incloent biomolècules i macromolècules ( naturals i sintètiques )
• Aplicar els principis i teories de la reactivitat química a l'estudi dels compostos orgànics i inorgànics i al desenvolupament dels processos

1. Formal Chemical kinetics

          1.1. Reaction rates

          1.2. Rate equation and rate constant

          1.3. Dependence of rate constant on temperature

          1.4. Determination of rate equation

          1.5. Overview on artificial intelligence and chemical kinetics

2. Computer simulation of complex reactions

          2.1. Modern computational methods

          2.2. Numerical integration with Python (introduction)

          2.3. Other useful programs to solve chemical kinetics equations

          2.4. AI-based simulation methods in Chemical Kinetics

3. Python for Chemical Kinetics

          3.1. Practical environments to code

          3.2. Kinetics-related Python packages

          3.3. Numerical integration with Python (development)

          3.4. Analytical (symbolic) integration with Python

          3.5. Otherm chemical kinetics simulation packages

4. Complex reactions

          4.1. Reversible reactions

          4.2. Parallel reactions

          4.3. Consecutive reactions

          4.4. Stationary state approximation

          4.5. Equilibrium approximation

          4.6. Chain reactions

          4.7. Heterogeneous and homogeneous catalysis

5. Classical collision theory

          5.1. Collision frequency

          5.2. Energy requirements

          5.3. Steric requirements

6. Potential energy surfaces (PES)

          6.1. Reaction profile, stationary points, reaction path

          6.2. Locating stationary points in PES

          6.3. Introduction to molecular dynamics

• Berry, R. Stephen (2002 ). Physical and chemical kinetics (2nd ed.). New York [etc.]: Oxford University Press. Catàleg
• Billing, Gert D (cop. 1996 ). Introduction to molecular dynamics and chemical kinetics . New York [etc.]: Wiley. Catàleg
• González Trevijano, Pedro José (1991 ). Cinética y dinámica molecular química . Madrid: EUDEMA. Catàleg
• Houston, Paul L (cop. 2001 ). Chemical kinetics and reaction dynamics . Boston [etc.]: Mcgraw-Hill. Catàleg
• Laidler, Keith James (1987 ). Chemical kinetics (3rd ed.). New York: Harper Collins Publishers. Catàleg
• Logan, S. R (cop. 2000 ). Fundamentos de cinética química . Madrid: Addison Wesley Iberoamericana. Catàleg
• Levine, Raphael D (1987 ). Molecular reaction dynamics and chemical reactivity . New York [etc.]: Oxford University Press. Catàleg
• Steinfeld, Jeffrey I (cop. 1999 ). Chemical kinetics and dynamics (2nd ed). Upper Saddle River: Prentice Hall. Catàleg
• Charles J. Weiss (2021). A Creative Commons Textbook for Teaching Scientific Computing to Chemistry Students with Python and Jupyter Notebooks. Recuperat , a https://pubs.acs.org/doi/10.1021/acs.jchemed.0c01071
• Atkins, P. W.. (2014). Atkins' physical chemistry (10th ed.). New York: Oxford University Press. Catàleg
• Dabas, R. (2024). Twenty ways AI is advancing chemistry. Chemistry World,, . Recuperat , a https://www.chemistryworld.com/news/twenty-ways-ai-is-advancing-chemistry/4020269.article

Activitats d'avaluació:

For normal, continued evaluation students, there will be three evaluation activities:
(a) A project-based learning activity that will account for 35% of the total grade. This activity cannot be repeated and no remedial activity will be offered.
(b) A final examination consisting of a written activity (or online activity) where theoretical and practical concepts will be assessed, accounting for 55% of the final grade. There will be a remedial exam. The exam can only be taken if a minimum grade of 5 (out of 10) has been obtained in the project activity.
(c) Students will have to carry out a group task (in English), to be presented orally in public (either in the classroom or online). That task will account for a 10% of the final grade.

There will be no midterm exams.

For students chosing a single evaluation, there will be only two activities:
(a) a single examination (with the possibility of a remedial examination), to evaluate theoretical and practical concepts.
(b) group task (in English), to be presented orally in public (either in the classroom or online). However, for students having chosen a single evaluation that activity will not be considered towards the final grade. In any case, it will be compulsory because it is need for the Tutorial activity Plan of the Faculty of Sciences.

All examinations, tasks, and communication in this course will be held in English.

Criteris específics de la nota «No Presentat»:
For those students having chosen a continued evaluation, they will be considered a no-show if they have not participated in the Project activity. Likewise they will have a no-show grade if they have not attended the final exam or the oral presentation in English.

For single-evaluation students, a no-show will be considered if they have not taken the global examination or the oral presentation in English.

Avaluació única:
Students having chosen a single evaluation will have a global examination on theoretical and practical concepts of the course, accounting for 100% of the final grade. A remedial examination will be offered. In any case, the oral communication exercise in English will be compulsory, with an assigned group, even though it will not be evaluated towards the final grade.

Requisits mínims per aprovar:
Students having chosen a continued evaluation, they will pass the course if they have obtained a minimum grade of 5.0 after summing up all different, evaluable activities. However, a minium of 5 out of 10 should be obtained in the Project activity to take the final examination.

For those students having chosen a single evaluation, a minium of 5.0 will be required in the final exam.

Tutoring may be personal or groupal, in general by proper appointment. Meetings may be held at the instructor's office or online.

Communication and interaction with students will be held always in English. Moodle platform's News Forum will be used, along with e-mail or other suitable ways of online communication.

Students are encouraged to participate actively in all teaching activities. Concepts and competencies to be acquired to fulfill the minimum requirements to pass this course will be much easier to gain if involvement in this course starts from the very beginning.

Students are also encouraged to schedule appointments for tutoring to solve any doubts or state any comments about the development of this course, including non-academic aspects.

We encourage students especially to participate actively in theoretical and practical classes, asking about unclear concepts, or commenting on improving the development of the course.

Please note that English will be used throughout this course.

• Mètodes numèrics
• Termodinàmica bàsica
• Termodinàmica química i estadística