Form of Study: lecture, seminar, individual
Number of contact hours: per week: per level/semester: 50 hrs in the 1st. year, winter smester
Metóda štúdia: Total number of contact hours per semester is 50, including lectures and seminars. In critical situation the teaching might be performed online too.
· L. Piela, Ideas of Quantum Chemistry, Elsevier Science, 2020.
· A. Szabo, N. S. Ostlund, Modern Quantum Chemistry, Courier Corp., 1996.
· P. Atkins, R. Friedman, Molecular Quantum Mechanics, Oxford Univ. Press, 2005.
· F. Jensen, Introduction to Computational Chemistry, Wiley, 2007.
· M. Urban, I. Černušák, V. Kello, J. Noga, Electron Correlation in Molecules, Plenum Press 1987.
· C. J. Cramer, Essentials of Computational Chemistry, Wiley, 2004.
· D. Marx, J. Hutter, Ab initio Molecular Dynamics, Cambridge, 2010.
· D. Frenkel, B. Smit, Understanding Molecular Simulation, Acad. Press 2002.
· M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford, 2017.
· T. Helgaker, P. Jorgensen, J. Olsen - Molecular Electronic-Structure Theory, Wiley, 2013.
Oral examination. Passed (60-100%)/Failed (<60%)
English or Slovak
· Self-Consistent Field method – RHF, ROHF, UHF
· Principle of configuration interaction (CI)
· Multireference methods – non-dynamic corelation – CASSCF
· Dynamic electron correlation – perturbation theory, coupled clusters methods
· Density functional methods (DFT), types of functionals
· Computational methods for atomic and molecular properties and solid-state models
· Methods to include solvent effects
· Molecular dynamics (MD), methos utilizing force fields, ab initio MD
· Principles and aplications of Monte Carlo methods
The aim of the course is to improve knowledge on current computational methods in quantum chemistry. Particular choice of the methods is determined by the thesis topic. Students will apply achieved skills for solving specific tasks in the frame of his/her dissertation.
Form of Study: lecture, seminar, individual
Number of contact hours: per week: per level/semester: 50 hrs in the 1st. year, summer semester
Method: Total number of contact hours per semester is 50, including lectures and seminars. In critical situation the teaching might be performed online too.
· J. Simons, An Introduction to Theoretical Chemistry, Cambridge Univ. Press, Cambridge, 2003
· L. Piela, Ideas of Quantum Chemistry, Elsevier, Amsterdam, 2007
Oral examination. Passed (60-100%)/Failed (<60%)
English or Slovak, literature mostly in English
· Mathematical and physical background of quantum chemistry. The importance of computers in chemistry.
· Electronic structures, statistical thermodynamics and reaction dynamics.
· Modern theories of chemical bond, properties and interactions of molecules. One-particle and many-body “picture” in theoretical chemistry.
· Theoretical foundations of spectroscopy techniques.
· Extended molecular systems, molecular mechanics and dynamics, solid state.
· Applications of theoretical chemistry in related disciplines (physics, biology).
The aim of the course is to provide an overview of basic theoretical chemistry methods for study of structural and dynamical properties of molecules and molecular models.
Form: seminar.
Total number of contact hours per week is 2, per semester is 26.
Contact method of study is preferred. Alternatives are: on-line or combined.
1. D. Meško, D. Katuščák, J. Findra, Akademická príručka. Osveta, Martin, 2013.
2. Current monographs, journals and internet information sources.
3. Original papers and reviews in chemistry domain.
Active participation in seminars, presentation of the topic and partial results of the dissertation. Completion of the course is assessed by the classification grades "passed" or "failed". The final evaluation will be "passed" if the student submits a minimum performance corresponding to 50% of the maximum performance. The final evaluation will be "failed" if the student submits an unacceptably weak performance corresponding to less than 60% of the maximum performance. Conditions for successful completion of the course are also regulated by the Study Regulations of PriF UK.
Status of development and planning of work on the dissertation project. Discussion on the chapters of the dissertation on the basis of set objectives. Formal and content shortcomings of the dissertation. Presentation and evaluation of dissertation results with discussion in the presence of members of the department.
Study of the topic of the assigned dissertation, methods of its research and data processing. The aim is to teach the doctoral student to work with scientific literature, interpret the results of various types of laboratory results and critically evaluate their limits. The doctoral student will learn to present and discuss the partial results of the dissertation.
D. Meško, D. Katuščák, J. Findra, Akademická príručka. Osveta, Martin, 2013.
2. Current monographs, journals and internet information sources.
3. Original papers and reviews in chemistry domain.
Active participation in seminars, presentation of the topic and partial results of the dissertation. Completion of the course is assessed by the classification grades "passed" or "failed". The final evaluation will be "passed" if the student submits a minimum performance corresponding to 60% of the maximum performance. The final evaluation will be "failed" if the student submits an unacceptably weak performance corresponding to less than 60% of the maximum performance. Conditions for successful completion of the course are also regulated by the Study Regulations of PriF UK.
Status of development and planning of work on the dissertation project. Discussion on the chapters of the dissertation on the basis of set objectives. Formal and content shortcomings of the dissertation. Presentation and evaluation of dissertation results with discussion in the presence of members of the department.
Study of the topic of the assigned dissertation, methods of its research and data processing. The aim is to teach the doctoral student to work with scientific literature, interpret the results of various types of laboratory results and critically evaluate their limits. The doctoral student will learn to present and discuss the partial results of the dissertation.
D. Meško, D. Katuščák, J. Findra, Akademická príručka. Osveta, Martin, 2013.
2. Current monographs, journals and internet information sources.
3. Original papers and reviews in chemistry domain.
Active participation in seminars, presentation of the topic and partial results of the dissertation. Completion of the course is assessed by the classification grades "passed" or "failed". The final evaluation will be "passed" if the student submits a minimum performance corresponding to 60% of the maximum performance. The final evaluation will be "failed" if the student submits an unacceptably weak performance corresponding to less than 60% of the maximum performance. Conditions for successful completion of the course are also regulated by the Study Regulations of PriF UK.
Status of development and planning of work on the dissertation project. Discussion on the chapters of the dissertation on the basis of set objectives. Formal and content shortcomings of the dissertation. Presentation and evaluation of dissertation results with discussion in the presence of members of the department.
Study of the topic of the assigned dissertation, methods of its research and data processing. The aim is to teach the doctoral student to work with scientific literature, interpret the results of various types of laboratory results and critically evaluate their limits. The doctoral student will learn to present and discuss the partial results of the dissertation.
· P.W. Atkins, Fyzikálna chémia 6.vyd., STU Bratislava 1999.
· J. Fišer, Symetrie v kvantové chemii,SNTL, Praha 1980.
· F. A. Cotton, Chemical applications of group theory, 3rd ed., Wiley, New York, 1990.
· D.M. Bishop, Group Theory and Chemistry, Dover Books, 1993.
· M. Tinkham, Group theory and quantum mechanics, McGraw-Hill, New York, 1964.
Oral exam.
English or Slovak
· Concept of symmetry in chemistry, definition of mathematical group, general examples of groups,
point groups.
· Matrix representation of groups, symmetry operations and elements, character tables.
· Reducible and irreducible representations, direct product of representations.
· Applications: symmetry adapted orbitals, symmetry of electronic states, symmetry of molecular
vibration modes, symmetry in crystals, vanishing integrals.
· Relativistic quantum chemistry and double groups (symmetry of spatial and spin coordinates).
The aim of the course is to improve knowledge about symmetry of molecules and its link to matrix
elements and eigen functions of Hamiltonian. Student will exploit group theory for system
classification of states and properties of molecules and will apply achieved skills for solving specific
tasks in the frame of his/her dissertation.
Total number of contact hours per semester is 30, including lectures and seminars. In critical situation the teaching might be performed online too.
• M. Iliaš, V. Kellö, M. Urban; Relativistic effects in atomic and molecular properties, Acta Physica Slovaca 60, 259-391, (2010).
• K. Balasubramanian; Relativistic Effects in Chemistry, J. Wiley, New York, 1997.
• P. Pyykkö; Relativistic Effects in structural chemistry. Chem. Rev. 88, 563-594, (1988).
• P. Pyykkö; Relativistic Effects in Chemistry: More Common Than You Thought. Ann. Rev. Phys. Chem. 63, 45–64 (2012).
• M. Reiher, A. Wolf; Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science. Wiley-VCH, Weinheim, 2009
• P. Schwerdtfeger, O. R. Smits, P. Pyykkö; The periodic table and the physics that drives it, Nature Rev. Chem. 4, 359-380 (2020).
Grading Policy (Assessment/Evaluation): Oral examination. Passed/Failed
English or Slovak
Syllabus/Indicative Content:
• Basic theoretical principles of special theory of relativity: Galileo and Lorentz transformation, Dirac equation, 4- and 2-component methods, quasirelativistic methods.
• Spin-orbit interaction and its role in chemistry. Classification of electronic states in relativistic chemistry.
• Combination of relativistic effects and effects of electron correlation.
• Periodic table and relativistic effects.
• Influence of relativistic effects on:
intermolecular interactions, link to nanotechnologies,
electric properties of atoms and molecules,
spectroscopic properties of transition metals compounds, diatomics of heavy p-elements from Ga to Bi, and compounds of lanthanides and actinides.
• Extremely accurate calculations of molecular properties.
The aim of the course is to improve knowledge about relativistic quantum chemistry. Within this course will be explained the nature of relativistic effects and importance of relativity in chemistry. Students will be acquainted with basic theoretical methods describing relativistic effects and will apply achieved skills for solving specific tasks in the frame of his/her dissertation.
Form of Study: lecture, seminar, individual
Total number of contact hours per semester is 30, including lectures and seminars.
Contact teaching is preferred.
In critical situation the teaching might be performed online too.
· J. Keeler a P. Wothers: Chemical structure and reactivity, Oxford 2014
· Z. Havlas a R. Zahradník, Řešené úlohy z chemické reaktivity, Academia, 1987.
· P. Atkins, J. De Paula, Elements of physical chemistry, Oxford 1994.
· I. Fleming, Hraniční orbitály a reakce v organické chemii, SNTL 1983
· K. Fukui, The role of frontier orbitals in chemical reactions, Nobel lecture, 8 December, 1981.
·
Oral examination
English
· Mapping of the potential energy hypersurface, stationáry points, reaction profile
· Ab initio calculations of typical reaction mechanisms
· Frontier orbitals (HOMO/LUMO interakcie), reactivity indices
· Mapping of the reaction coordinate – IRC
· Dynamic and non-dynamic correlation in chemical reactivity
· Relativistic effects in chemical reactivity
· Výpočty rovnovážnych a rýchlostných konštánt v plynnej fáze
· Vplyv neadiabatických efektov na reaktivitu
· Metódy na štúdium nekovalentných systémov s rastúcou zložitosťou
Student will extend the knowledge of quantum chemical methods and calculations in chemical reactivity with the focus on the thesis topic. He/she will utilize these skills in the course of doctoral training and in the solution of computational tasks associated with the thesis.
Form of Study: lecture
Number of contact hours: per week: 2 per level/semester:
Method: Total number of contact hours per semester is 30. In an emergency situation the teaching might be performed online too.
· Statistical mechanics: Theory and molecular simulations, M. Tuckerman, Oxford university press 2010
· Understanding molecular simulations, D. Frenkel and B. Smit, academic press 2002
Oral examination. Passed (60-100%)/Failed (<60%)
English or Slovak
· basic principles of Monte Carlo simulations
· basic principles of molecular dynamics
· Monte Carlo and molecular dinamics in various ensembles
· calculation of free energy: thermodynamic integration, umbrella sampling
· simulations of chemical reactions: metadynamics, bluemoon sampling, transition path sampling
· the use of machine learning in simulations
Students will be provided with introduction to modern simulation methods in chemistry and their physical principles.
Recommended literature: No specifications regarding the character of a specific topic for the dissertation thesis. Recommended literature is included in the doctoral student’s individual study plan.
Conditions for passing the course:
Course evaluation takes place as a part of the State examination in accordance to the Study regulations of the Faculty of Natural Sciences UK in Bratislava, as well as submission of the written part of the dissertation thesis within the set deadline. The subjects of the state examination include a discussion about the written work of the dissertation examination (prepared by the doctoral student), as well as other subjects of the oral examination (ad hoc) approved by the Dean. Assessment is standard and reflects the student’s sufficient orientation in the issue. The conditions for successful course completion are in accordance with the Study Regulations of the Faculty of Natural Sciences UK.
Required language for successful course completion:
Slovak language in combination with English (study literature in English)
Brief outline of the course:
Based on the description of the starting points, principles, and conclusions from the published results of the studied issues, the aim is to teach the doctoral student how to process critical research. A further objective is to understand the principles of scientific work and its legal, physical, and social attributes. The main output is the elaboration of the written work for the dissertation examination and its successful completion in accordance with the Study Regulations of the Faculty of Natural Sciences UK. The form and content of the work is regulated by article 34, paragraph 4 of the Study Regulations of the Faculty of Natural Sciences UK. The dissertation examination consists of a part consisting of a discussion of the written work for the dissertation examination, as wel as a part in which the doctoral student needs to demonstrate theoretical knowledge according to the focus of the dissertation topic. The composition of the Examination Committee, the determination of the Opponent (expert examiner) and the general course of the dissertation examination are governed by the current Study Regulations of the Faculty of Natural Sciences UK.
Educational outcomes: The objective of the course is to gain basic habits and cultural-ethical aspects of working with scientific literature, evaluation, and systemization of the studied knowledge. The doctoral student needs to successfully pass the dissertation examination according to the act on Universities and Study Regulations of the Faculty of Natural Sciences of Comenius University in Bratislava.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1 (Lekcia: 1-5). UK v Bratislave, 2012.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1+A2, cvičebnica
Audio program: https://uniba.sk/krizom-krazom
Worksheets, website: https://slovake.eu/sk
The objective of the course is to acquire the basics of Slovak in a communicative way, to develop individual language skills (listening, reading, writing and speaking) based on the Common European Framework of Reference for Languages (CEFR) for the level A1, from a complete beginner level.
Based on the completion of the course, the participants are able to understand and react to common situations. They are able to speak about themselves, ask for more information
they need to know.
Slovak in combination with English (the study literature is in both Slovak and English)
It is possible to register for the course just once. Students may begin in either the Summer or Winter semester.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1 (Lekcia: 1-5). UK v Bratislave, 2012.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1+A2, cvičebnica
Audio program: https://uniba.sk/krizom-krazom
Worksheets, website: https://slovake.eu/sk
Credits will not be awarded to students who receive less than 60% on the final examination.
The objective of the course is to acquire the basics of Slovak in a communicative way, to develop individual language skills (listening, reading, writing and speaking) based on the Common European Framework of Reference for Languages (CEFR) for the level A1, from a complete beginner level.
Based on the completion of the course, the participants are able to understand and react to common situations. They are able to speak about themselves, ask for more information
they need to know.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1+A2, workbook
Audio program: https://uniba.sk/krizom-krazom
Worksheets are prepared by the course instructor.
Portal: https://slovake.eu/sk
Type, extent and method of academic activities: 2 hours (at 60 min. per hour) of weekly lessons in the form of seminars. All academic activities will take place during the lessons.
Number of credits: 3 credits
Recommended semester/trimester of study: from 1st to 8th semester
Level of study: third
Subject conditions: Slovak for Foreign Doctoral Students 1
Requirements for course completion: active participation during lessons, ongoing work on the assignments. There will be a final examination at the end of the semester.
Slovak in combination with English (the study literature is in both Slovak and English)
It is possible to register for the course just once. Students may begin in either the Summer or Winter semester.
The lessons contain the basics of Slovak grammar which are relevant to the specifics of Slovak as a foreign language. Selected grammatical phenomena, conjugation and declination are practised. Vocabulary is focused on real-life communication needs.
Credits will not be awarded to students who receive less than 60% on the final examination.
Course Objectives: The objective of the course is to acquire the basics of Slovak in a communicative way, to develop individual language skills (listening, reading, writing and speaking) based on the Common European Framework of Reference for Languages (CEFR) for the level A1 - intended for beginner or pre-intermediate.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1, A2
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1+A2, workbook
Audio program: https://uniba.sk/krizom-krazom
Worksheets are prepared by the course instructor.
Portal: https://slovake.eu/sk
Type, extent and method of academic activities: 2 hours (at 60 min. per hour) of weekly lessons in the form of seminars. All academic activities will take place during the lessons.
Number of credits: 3 credits
Recommended semester/trimester of study: from 1st to 8th semester
Level of study: third
Subject conditions: Slovak for Foreign Doctoral Students 2
Requirements for course completion: active participation during lessons, ongoing work on the assignments. There will be a final examination at the end of the semester.
Slovak in combination with English (the study literature is in both Slovak and English)
It is possible to register for the course just once. Students may begin in either the Summer or Winter semester.
The lessons contain the basics of Slovak grammar which are relevant to the specifics of Slovak as a foreign language. Selected grammatical phenomena, conjugation and declination are practised. Vocabulary is focused on real-life communication needs.
Credits will not be awarded to students who receive less than 60% on the final examination.
The objective of the course is to acquire the basics of Slovak in a communicative way, to develop individual language skills (listening, reading, writing and speaking) based on the Common European Framework of Reference for Languages (CEFR) for the levels A1 – A2. Intended for levels A1-A2, beginner to pre-intermediate
Armer, T.: Cambridge English for Scientists
CD ROM Writing Professional English
Team of authors: Test your Listening Skills: A Handbook for Science Doctoral students
Team of authors: Test your Reading Skills: A Handbook for Science Doctoral students
Each course participant is required to achieve proficient knowledge and usage of the English grammar, professional vocabulary, reading and listening comprehension, writing professional texts and oral presentations. Credits will be awarded to students who will demonstrate active participation during seminars and deliver all prior set tasks and assignments successfully. The course participants will be awarded a pass or a fail upon course completion
English
B1 level in English is required in order to pass this course.
Seminars are held in summer semester. Number of students in one course is limited to twenty.
Students can choose from four offered time slots.
Theoretical and practical skills in professional writing communication in the English language as a follow up to prior gained knowledge in the previous semester encompass writing professional résumés, summaries, lay summaries, responses to job interview questions, professional CVs, comparing and contrasting in scientific articles, etc. Professional oral communication focusses on research-based scientific presentations and effectively led discussions.
Doctoral students who successfully pass the examination in Professional English 2 will be enabled to use the English language for specific purposes in all its forms effectively and sufficiently. They will thoroughly comprehend professional texts in written and/or audio form, acquire professional vocabulary and actively participate in various oral communication settings.
Recommended literature:
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1. UK v Bratislave, 2012.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A2. (Lekcia 1-4). UK v Bratislave, 2012.
Kamenárová, R. a kol.: Krížom-krážom, Slovenčina A1+A2, cvičebnica
Audio program: https://uniba.sk/krizom-krazom
Worksheets, website: https://slovake.eu/sk
Grading (Assessment/Evaluation):
Active participation during lessons, ongoing work on the assignments. There will be a final examination at the end of the semester. Credits will be awarded to students who receive more than 60% on the final examination. The course participants will be awarded a pass or a fail upon course completion.
Language of instruction:
Slovak in combination with English (the study literature is in Slovak).
Brief outline of the course:
The lessons contain the basics of Slovak grammar which are relevant to the specifics of Slovak as a foreign language. Selected grammatical aspects (verb - conjugation/next conjugation classes, possessive pronouns, I like/enjoy doing something, I like something, comparison of adjectives and adverbs, conditional) are practised. Vocabulary is focused on real-life communication needs.
Objectives and outcomes:
The objective of the course is to acquire the basics of Slovak in a communicative way, to develop individual language skills (listening, reading, writing and speaking) based on the Common European Framework of Reference for Languages (CEFR) for the levels A1 – A2, pre-intermediate level.
Based on the completion of the course, the participants are able to understand the common situations and they are able to have a discussion and comment basic daily scenarios.
Recommended literature: No specifications regarding the character of a specific topic for the dissertation thesis. Recommended literature is included in the doctoral student’s individual study plan.
Conditions for passing the course:
Course evaluation takes place as a part of the State examination in accordance to the Study regulations of the Faculty of Natural Sciences UK in Bratislava upon submission of the written part of the dissertation thesis (as final work). Assessment is standard and reflects the student’s sufficient orientation in the issue. The conditions for successful course completion are in accordance with the Study Regulations of the Faculty of Natural Sciences UK.
Required language for successful course completion:
Slovak language in combination with English (study literature in English)
Brief outline of the course: The student’s dissertation thesis will demonstrate his/her ability and readiness for independent scientific and creative activities in the area of research or development or for independent theoretical and creative artistic creativity. It should be charactersied by a high degree of analysis and synthesis of knowledge, as well as a sufficient overview of existing literature. The work must be original and created by the author in compliance with the rules of working with information sources. The academic work must not appear to be plagiarised, nor infringe the copyrights of other authors. The author is required to thoroughly cite the information sources used, list the specific results of other authors or team of authors by citing the source, accurately describe the methods and working procedures of other authors or teams of authors, and document the laboratory results and field research of other authors or teams of authors. Style of citation is governed by the practice in the given scientific field, respecting the relevant norms and standards.
Educational outcomes: The aim of the course is to capitalise on theoretical, methodological and applied knowledge of doctoral studies in the elaboration and subsequent defence of the dissertation thesis, and thus the successful completion of doctoral studies.