Objectives and competences

In recent years there have been enormous developments in the design of supercomputers. The increase in computing power has opened the door to the study of physical and chemical processes of interest using multiscale models and computer simulation techniques, in terms of the system size (length scale) and the duration of the process (time scale), based on the atomic-molecular elements involved.

This theoretical approach has achieved a high degree of reliability and has become a fundamental tool for analysing and understanding the structure and properties of complex systems and processes. On the other hand, advanced knowledge in computer science, programming and use of management tools and analysis of large amounts of information offer a necessary complement to scientific-technical training in a work and research environment increasingly dominated by computer applications.

The interuniversity master's degree in Atomistic and Multi-Scale Computational Modelling in Physics, Chemistry and Biochemistry has as its main objective to provide specialized training in the use of computational tools to study physical, chemical and biochemical problems in which the structure and properties of matter at the atomic or molecular scale is relevant.

To this end, the students who complete this master's degree will acquire general and specific knowledge of the different theoretical models and simulation techniques necessary to describe a given system, depending on its size and time scale in which the process or property of interest take place.

Students will receive training to use the necessary programming tools and knowledge to apply the simulation techniques they have learned, using both standard computer packages and programming the necessary applications.

Basic information

TypeMaster's degree
Faculty or schoolFaculty of Chemistry
Branch of knowledge
  • Chemistry
  • Physics and astronomy
  • Biochemistry and biotechnology
Mode of delivery
  • Face-to-face
Number of places available25
Length of course1 academic year
Language(s) of instructionEnglish ' Spanish ' Catalan
Approximate price per credit27.67 euros per credit (82 euros for students who are not EU nationals and do not currently reside in Spain). Fees for the academic year 2023-2024
Course detailsIndicators
Open pre-enrolmentYes
Open enrolmentYes
Lead to doctoral studiesYes
Admission for applicants not holding a degree qualificationNo
Main universityUniversitat Barcelona
  • Universitat Barcelona
  • Universitat Politècnica de Catalunya
Bridging coursesYes

Objectives and competences


The main objective of the interuniversity master's degree in Atomistic and Multi-Scale Computational Modelling in Physics, Chemistry and Biochemistry is to provide the tools to model processes of chemical, physical or biochemical interest at various size or time scales, from the atomic scale to the mesoscale. To achieve this goal, students will acquire the knowledge in quantum and statistical mechanics necessary to understand the different families of methods and approaches available according to the spatial and temporal scale. Also, during the practical sessions of these studies, students will become familiar with the practical application of these techniques (using standard computer packages or developing specific applications) and with the computer and programming tools necessary to develop them.

Another objective of this master's degree is to provide the necessary training to be able to work in R&D&I research centres, both in the public and private sectors. The practical training offered in this master's degree in different fields of computation, programming and data processing constitutes a set of very versatile, general and practical knowledge of interest for many areas of technological development, such as the analysis and modelling of big data, technological management, consulting and audit, or the development of computer applications, among others.


  • Skills to deliver scientific presentations orally and in written form in the three languages used in the master's degree.
  • Capacity to consult and understand information from scientific literature and databases, and to analyse scientific and technical documents in English.
  • Ability to work in a coordinated manner in the preparation and development of a project.
  • Capacity to apply the acquired knowledge to problem-solving in new or relatively unknown environments.
  • Capacity for analysis, synthesis, global perspectives, and the application of knowledge to practical cases.
  • Ability to work in IT environments associated with the supercomputing employed in applications for atomistic and multiscale modelling.
  • Capacity to write in high-level programming languages and understand the basic concepts of parallelization and optimization of programs.
  • Capacity to write scripts to perform complex tasks involving different programs and operating system commands.
  • Understanding of the mathematical bases of the most common modelling methods and their computational numerical implementation.
  • Understanding of the different length and time scales in nature and the physico-mathematical formalism applied in each of them.
  • Understanding of the physical laws that govern the behaviour of physico-chemical systems relevant to balance (solids, fluids, solutions, surfaces, interfaces, macromolecules, colloids, biopolymers, nanoparticles, etc.) in conditions of balance.
  • Understanding of the physical laws that govern the behaviour of systems out of balance (relaxation processes, transport phenomena, chemical reactivity, reaction-diffusion processes, phase changes in physico-chemical and biochemical systems, metabolic processes, signal transduction, etc.)
  • Capacity to evaluate and select the length and time scales in which a phenomenon occurs, given a material, physical or chemical phenomenon or complex system to be modelled.
  • Capacity to evaluate and select the best simulation and modelling techniques to describe a phenomenon in terms of its spatial and temporal scale, given a particular material, physical or chemical phenomenon or complex system to be modelled.
  • Understanding of the limits of computational implementation for each methodology studied, and the ability to discern the most appropriate approach for each real case study.
  • Capacity to use different software packages to study the electronic structure of molecules and solids, as well as their transport properties and chemical reactivity.
  • Capacity to use different software packages to study the structure and properties of solids, fluids, solutions, macromolecules, biopolymers, surfaces, nanoparticles, interfaces and colloids.
  • Capacity to use the different software packages available that allow the application of different standard molecular modelling techniques.
  • Understanding of the concepts behind simulation techniques based on force fields and multiscale simulation techniques based on coarse-graining models.

Access and admission

Applicant profile and access requirements

Recommended applicant profile

Applicants to the Interuniversity Master's Degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry must be motivated and interested in acquiring knowledge of programming, IT and computational packages for the study of chemical, physical and biochemical problems where the structure and properties of matter at the atomic or molecular scale are relevant.

The master's degree is primarily addressed to graduates in science or engineering with a good level of chemistry, physics and mathematics and a working knowledge of computers and IT. The programme is also open to professionals in related areas wishing to further their knowledge in the field of computational modelling. In all cases, candidates must have a good level of English.

Access requirements and conditions

General requirements
In accordance with Article 16 of Royal Decree 1393/2007, of 29 October, students wishing to be admitted to a university master's degree must hold one of the following qualifications:

  • Official Spanish university degree.

  • A degree issued by a higher education institution within the European Higher Education Area framework that authorizes the holder to access university master's degree courses in the country of issue.

  • A qualification issued by an institution outside the framework of the European Higher Education Area. In this case, applicants must request homologation of the degree to its equivalent official Spanish university qualification or obtain express approval from the University of Barcelona, which will conduct a study of equivalence to ensure that the degree is of a comparable level to an official Spanish university qualification and that it grants access to university master's degree study in the country of issue. Admission shall not, in any case, imply that prior qualifications have been recognized as equivalent to a Spanish master's degree and does not confer recognition for any purposes other than that of admission to the master's degree course.

Specific requirements
The Interuniversity Master's Degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry is directly accessible to holders of a bachelor's degree in Chemistry, Physics, Chemical Engineering, Engineering Physics, Materials Engineering or Biochemistry, or their equivalents. Candidates holding other national or foreign qualifications other than those mentioned above who also have the appropriate skills to take advantage of the training offered in the programme may also be granted access. Where it is deemed necessary by the Coordination Committee for the master's degree, candidates of the latter profile must complete additional training to make up for any gaps in their prior training. This additional training may involve up to 30 credits of core subjects from the UB Bachelor's Degrees in Chemistry and Physics.
In all cases, students must be able to demonstrate a minimum knowledge of English equivalent to level B1 of the Common European Framework.



4 March - 10 September 2024.


  • Pre-enrolment fee: A pre-enrolment fee of 30,21 euros is charged. Students who apply to more than one master's degree must pay the fee for each pre-enrolment request. Pre-enrolment requests cannot be processed until this fee has been paid.Fees will only be refunded if the master's degree in question is suspended.
  • Reserved places: A maximum of 5% of the new places of the master's degree are reserved for students who meet the general and specific access requirements and accredit the recognition of a degree of disability equal to or greater than 33%.

Required documentation

Selection criteria

The selection of students is made by the Coordination Committee for the master's degree, based on each applicant's curriculum (CV), with the possibility of a personal interview. In evaluating CVs, merit is awarded as follows:
  • Academic record related to core subjects (mathematics, physics and chemistry) and computers (75%).
  • Knowledge of European languages with official certification (other than B1 English) (15%).
  • Level of interest in the master's degree, assessed by interview with the Coordination Committee or a letter of intent stating the motivation for choosing this master's programme (10%).


Admissions and selection of students is managed by the Coordination Committee, which is responsible for evaluating each of the applications received.
The Committee will draw up a list of pre-selected candidates if:

  • the number of applicants who, in the opinion of the Committee, would be able to take full advantage of the master's degree exceeds the number of places available, and the best must be selected;
  • the academic record of an applicant indicates a level of knowledge that may not be sufficient, in which case the Committee may cite students for a personal interview. Where gaps are detected in the basic knowledge of an applicant, he or she may be required to complete additional training of up to 30 ECTS credits to ensure sufficient knowledge to properly follow the master's programme.

The Committee will issue its resolution on applications, with applicants being notified individually by email.

Applicants shall have five days to file a claim or request for review, which should be directed to the email address for the master's degree (master-mc@ub.edu).
Candidates that have been granted admission and received notification by email, who wish to reserve a place in the course, must confirm their intention to enrol in the Interuniversity Master's Degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry by e-mail to the following address: master-mc@ub.edu.


As a general rule, at the UB you will be required to enrol online. Remember that you can lose your place if you do not enrol on the day you have been assigned

Specific information about the faculty

Course curriculum

Subjects and course plans

Distribution of credits

Compulsory 21
Optional 21
Compulsory placements 0
Compulsory final project 18

List of subjects

Subject Type Language Credits
Specialization: Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry
Advanced Computer Tools Optional 2nd semester 3
Advanced Methods for Molecular Simulation Optional 2nd semester 3
Applied Mathematical Methods Optional 1st semester 3
Complex Networks Optional 2nd semester 3
Computational Biochemistry Optional 2nd semester 3
Computational Systems Biology Optional 2nd semester 3
Computer Tools Compulsory 1st semester 3
Condensed Matter Optional 1st semester 3
Electronic Structure in Solids Optional 2nd semester 3
Electronic Structure Optional 1st semester 3
Final Project Compulsory 2nd semester 18
Fundamental Principles of Statistical Mechanics Optional 1st semester 3
Introduction to Scientific Computing Compulsory 1st semester 6
Modelling of Nanomaterials and Surfaces Optional 2nd semester 3
Molecular Modelling Compulsory 1st semester 6
Molecular Structure and Chemical Reactivity Optional 2nd semester 3
Multiscale Modelling Compulsory 1st semester 6
Multiscale, Coarse-Grained Methods and Mixed Methods Optional 2nd semester 3
Quantum Dynamics Optional 2nd semester 3
Soft Matter Optional 2nd semester 3

Previous years


Placements in a company or another type of organization are an integral part of university studies, providing first-hand experience of working methodologies in students' chosen professional fields. They offer invaluable practical experience for the transition into work after graduation.

Placements are supervised by tutors and subject to assessment. They are therefore included in the academic record.  There is also an option to complete non-curricular placements of up to 750 hours, which can be extended to 900 hours. For both curricular and non-curricular placements, an educational cooperation agreement is signed between the UB and the company, institution or other organization at which the placement will be carried out.

Institutional information

Career opportunities

What can you work on ?

Students who attend and complete this master's degree will be prepared to work in fundamental or applied advanced research, both in public and private R&D&I centres. An important outcome for the students who complete this master's degree and who are interested in continuing to carry out tasks of research will be the accomplishment of a doctorate in an area of research in which molecular modelling is important. In the BKC and the Barcelona hub, there are different research groups dedicated to computational modelling in different fields of Physics, Chemistry and Biochemistry in which the students will be able to pursue a doctorate. Likewise, they would not have any problem should they continue their doctoral studies in any of the universities of the European Higher Education Area or other continents.

Besides, the applied knowledge of scientific models and programs that students will acquire, along with their advanced training in computer science and programming, will offer them the possibility to work in different environments. Some of them include R&D&I departments and business management units of the technology sector: companies that need to analyse complex control systems and networks, analysis and modelling of big data; pharmaceutical companies; companies dedicated to environment or energy technologies and materials; companies in technology consulting and audit, software development companies, etc.

Access to the labour market

Data from the university system in Catalonia

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