2023_24
Educational guide 
Faculty of Chemistry
A A A 
english 
Bachelor's Degree in Chemistry (2009)
 Subjects
  COMPUTATIONAL CHEMISTRY
   Methodologies
Methodologies
  Description
Introductory activities Outline of the course. Balance between theoretical and practical sessions. In the former, we will discuss the concepts of the different computational approaches and it the second type of sessions this knowledge is put to work by resolving a chemical issue in a computational manner.
IT-based practicals in computer rooms Work on a chemical problem using computational chemistry programs and other software. The students have a guide delivered by the professor.
- Optimization of structures and calculation of molecular energies and other properties.
- Use of the data obtained to answer the questions proposed by the professor in the guide.
- Prepararation of a complete written report, one per group (couple), and delivery to the professor within the deadline established at the beginning of the course.
Lecture Presentation and discussion of the main facts about Computational Chemistry, with visual support and multiple reference to information sources available to the student. Discussion of practical examples based on calculations.
The students will be asked to do previous work (guided by the professor) outside the room (book chapter readings or similar) to profit as much as possible the work with the group, which will be highly dynamic and participative (discussion, question-answer, etc.).
Problem solving, exercises in the classroom The professor will propose exercices to solve in the room to assess the degree of understanding.
Discussion of exercises and clarification of previously taught concepts (even outside the room) will be a part of the session.
Personal attention During the practical sessions, students can raise all the doubts they have on the contents of the program, both related to the practical sessions and the theoretical lectures.