Faculty of Natural
Comenius University Bratislava

Theoretical and Computational Chemistry

Study plan  [daily form]   [external form]

Teachers    [daily form]  [external form]

Responsible persons

The person responsible for the implementation, development and quality of the study programme

Prof. RNDr. Ivan Černušák, DrSc.,  funkčné miesto profesor,  [portál VŠ]

Persons responsible for the profile courses of the study programme

doc. Ing. Tomáš Bučko, PhD.  [portál VŠ]

doc. Mgr. Pavel Neogrády, DrSc.  [portál VŠ]

doc. Mgr. Michal Pitoňák, PhD.  [portál VŠ]

RNDr. Lukáš F. Pašteka, PhD.  [portál VŠ]

Graduate profile and learning objectives

The institution defines the learning objectives of the study programme such as student's abilities at the time of completion of the programme and the main learning outcomes.

The graduates of the study program Theoretical and Computational Chemistry will be broadly educated chemists with deep knowledge of quantum chemistry and related theoretical disciplines capable of using computational methods across wide spectrum of problems in chemistry as well as in some parts of physics and molecular biology. The graduate of this study program will be able to calculate and predict spectroscopic, electric and magnetic properties of molecules, their interactions and reactivity, prepared for perform computer simulations in modelling the structure and dynamics of the condensed phase (the solid state and solutions).  Along with methods of theoretical and computational chemistry he/she will profit from deep knowledge of physical chemistry, particularly the theory of chemical reactivity, chemical kinetics and molecular spectroscopy. He/She will be prepared for collaboration of with specialists in the experimental chemistry. The graduate will be educated in techniques of computer programming, he/she can work in large computer centres and computer networks. He/She will be able to create, implement and adapt computer programs in chemistry (including commercial quantum chemistry programs), programs for computer simulations of UV, IR, NMR and other spectra. It is expected that student of the PhD. program in Theoretical and computational chemistry finished the corresponding master degree education or some related program. Education in the third level will also include courses in personality development, management skills and competencies.

The graduate will gain knowledge and practical skills to:

- use, develop and improve methods of theoretical and computational chemistry, and interdisciplinary oriented chemical areas;
- work with computer software of computational chemistry available for applications in basic and applied chemistry research;
- to achieve new scientific results, analyse data obtained by methods of computational chemistry and simulations;  
- employing the domestic and foreign scientific literature to plan, apply and implement a scientific project;
- process and interpret the results of the scientific research and publish own scientific achievements in top scientific journals in the field;
- present results to colleagues and at scientific conferences
- be able to actively participate in the pedagogical process
- acquire the skills to engage in scientific collaboration and the basics of leading a scientific team and working in leadership positions.

The institution indicates the professions for which the graduate is prepared at the time of completion and the potential of the study programme from the point of view of graduate's employability.

Graduates of the doctoral study in the Theoretical and Computational Chemistry programme should be able to find employment in the academia as well as in industries in which a deep knowledge of the basics of chemistry, theoretical chemistry and methods of computational chemistry and modelling, physicochemical methods, independent creative scientific and highly professional activities are required. Further job opportunities include research and development professions in chemical laboratories, chemical, technological and pharmaceutical companies, in institutes of the Slovak Academy of Sciences focused on research in the fields of chemistry, physics, but also for special positions in institutes focused on biological and medical sciences, in some special expert bodies where chemical education is needed. Thanks to their ability to predict molecular properties they will be able to find a job in companies focused on the development and production of new chemicals, substances and materials, industrial and pharmaceutical chemistry, in reference centers and laboratories. New applications are expected in private small companies, where new theoretical and physicochemical methods are introduced and applied, and the development of new types of materials is expected. Examples are start-up and spin-off companies. Specific occupations include: Researcher, independent researcher, senior researcher, assistant professor, university teacher, research and development manager, laboratory manager, product development manager.


Evaluation of the study programme graduates employability.

Knowledge of methods of experimental, theoretical and computational chemistry enables graduates of this programme to find adequate application in institutions oriented toward experimental and theoretical research, also in industrial and medical control laboratories, in modelling and environmental research etc. They will be prepared for leading positions in various branches of research. They are able to apply themselves in companies focused on new technologies, in start-ups and spin-off companies.


The institution states the number of credits, the achievement of which is a condition for proper completion of studies and other requirements that the student must meet within the study programme and for its proper completion, including the requirements for state examinations, rules for re-study and rules for the extension, interruption of study.

The minimum amount of credits for the entire study that the student must obtain for its successful completion is 240 credits. The state exams consist of the Dissertation Exam (15 credits), which is divided into an Elaboration of the written work for the dissertation exam and the exams, which are not assigned separate credits. Defense of the dissertation thesis = 30 credits. The subjects of the state exams are part of the study plan and the credits obtained for these subjects will be added to the student only after their successful completion. Detailed conditions for the proper completion of studies and other conditions that the student must meet during the study programme and for its proper completion are specified in the Study Regulations of the Faculty of Natural Sciences (Internal Regulation No. 6/2020, Art. 23-44).)