Research/art/teacher profile of a person
Name and surname:
doc. Mgr. Pavel Neogrády, DrSc.
Document type:
Research/art/teacher profile of a person
The name of the university:
Comenius University Bratislava
The seat of the university:
Šafárikovo námestie 6, 818 06 Bratislava

I. - Basic information

I.1 - Surname
Neogrády
I.2 - Name
Pavel
I.3 - Degrees
Doc., Mgr., Dr., DrSc.
I.4 - Year of birth
1968
I.5 - Name of the workplace
Katedra fyzikálnej a teoretickej chémie, Prírodovedecká fakulta, Univerzita Komenského v Bratislave
I.6 - Address of the workplace
Ilkovičova 3278/6, 841 04 Karlova Ves
I.7 - Position
professor
I.8 - E-mail address
pavel.neogrady@uniba.sk
I.9 - Hyperlink to the entry of a person in the Register of university staff
https://www.portalvs.sk/regzam/detail/4381
I.10 - Name of the study field in which a person works at the university
Chemistry

II. - Higher education and further qualification growth

II.1 - First degree of higher education
II.2 - Second degree of higher education
II.a - Name of the university or institution
Faculty of Natural Sciences, Comenius University in Bratislava
II.b - Year
1991
II.c - Study field and programme
chemistry, physical chemistry
II.3 - Third degree of higher education
II.a - Name of the university or institution
Faculty of Natural Sciences, Comenius University in Bratislava
II.b - Year
1994
II.c - Study field and programme
physical chemistry
II.4 - Associate professor
II.a - Name of the university or institution
Faculty of Natural Sciences, Comenius University in Bratislava
II.b - Year
2002
II.c - Study field and programme
Chemical physics
II.5 - Professor
II.6 - Doctor of Science (DrSc.)
II.a - Name of the university or institution
Faculty of Natural Sciences, Comenius University in Bratislava
II.b - Year
2015
II.c - Study field and programme
Chemical physics

III. - Current and previous employment

III.a - Occupation-position III.b - Institution III.c - Duration
asistent profesor Faculty of Natural Sciences, Comenius University in Bratislava 1994-2002
associate profesor Faculty of Natural Sciences, Comenius University in Bratislava 2002-2024
profesor Faculty of Natural Sciences, Comenius University in Bratislava 2024-until now

IV. - Development of pedagogical, professional, language, digital and other skills

V. - Overview of activities within the teaching career at the university

V.1 - Overview of the profile courses taught in the current academic year according to study programmes
V.1.a - Name of the profile course V.1.b - Study programme V.1.c - Degree V.1.d - Field of study
Numerical mathematics chemistry, chemistry (converse) I. chemistry
Physical chemistry 1 chemistry, chemistry (converse), biochemistry, biochemistry (converse) I. chemistry
Physical chemistry 2 chemistry, chemistry (converse), biochemistry, biochemistry (converse) I. chemistry
Exercises from Physical chemistry (1) chemistry, chemistry (converse), biochemistry, biochemistry (converse) I. chemistry
Quantum Chemistry theoretical and computational chemistry, physical chemistry II. chemistry
Computational modeling (1), molecules, interactions, reactivity Theoretical and Computational Chemistry, Physical chemistry II. chemistry
Selected chapters from theoretical and computational chemistry (1) Theoretical and Computational Chemistry, Physical chemistry II. chemistry
Electron and molecular spectroscopy Theoretical and Computational Chemistry, Physical chemistry II. chemistry
PV3 Theoretical chemistry Theoretical and Computational Chemistry III. chemistry
Modern computational methods in quantum chemistry Theoretical and Computational Chemistry III. chemistry
V.2 - Overview of the responsibility for the delivery, development and quality assurance of the study programme or its part at the university in the current academic year
V.2.a - Name of the study programme V.2.b - Degree V.2.c - Field of study
theoretical and computational chemistry II. chemistry
theoretical and computational chemistry III. chemistry
V.3 - Overview of the responsibility for the development and quality of the field of habilitation procedure and inaugural procedure in the current academic year
V.4 - Overview of supervised final theses
V.4.1 - Number of currently supervised theses
V.4.a - Bachelor's (first degree)
0
V.4.b - Diploma (second degree)
0
V.4.c - Dissertation (third degree)
0
V.4.2 - Number of defended theses
V.4.a - Bachelor's (first degree)
6
V.4.b - Diploma (second degree)
10
V.4.c - Dissertation (third degree)
6
V.5 - Overview of other courses taught in the current academic year according to study programmes
V.5.a - Name of the course V.5.b - Study programme V.5.c - Degree V.5.d - Field of study
Programming for chemistry chemistry, chemistry (converse), biochémia, biochemistry (converse) I. chemistry
What is physical and theoretical chemistry? chemistry, chemistry (converse), biochémia, biochemistry (converse) I. chemistry
Bachelor thesis from theoretical and computational chemistry (1) chemistry, chemistry (converse), biochémia, biochemistry (converse) I. chemistry
Exerices to bachelor thesis from theoretical and computational chemistry chemistry, chemistry (converse), biochémia, biochemistry (converse) I. chemistry
Selected chapters from theoretical and computational chemistry (1) Physical chemistry, Theoretical and Computational Chemistry II. chemistry
Theoretical chemistry seminar for PhD students (1-3) Theoretical and Computational Chemistry III. chemistry

VI. - Overview of the research/artistic/other outputs

VI.1 - Overview of the research/artistic/other outputs and the corresponding citations
VI.1.1 - Number of the research/artistic/other outputs
VI.1.a - Overall
138
VI.1.b - Over the last six years
12
VI.1.2 - Number of the research/artistic/other outputs registered in the Web of Science or Scopus databases
VI.1.a - Overall
64
VI.1.b - Over the last six years
5
VI.1.3 - Number of citations corresponding to the research/artistic/other outputs
VI.1.a - Overall
4500
VI.1.b - Over the last six years
700
VI.1.4 - Number of citations registered in the Web of Science or Scopus databases
VI.1.a - Overall
4500
VI.1.b - Over the last six years
700
VI.1.5 - Number of invited lectures at the international, national level
VI.1.a - Overall
2
VI.1.b - Over the last six years
0
VI.2 - The most significant research/artistic/other outputs
1

Spin adapted restricted Hartree-Fock reference coupled-cluster theory for open-shell systems; Neogrády, P., Urban, M. Hubáč, I., J. Chem. Phys., 100 (5) 3706-3716, 1994

2

Spin adapted restricted Hartree-Fock reference coupled-cluster theory for open-shell systems - nonitrative triples for noncanonical orbitals; Neogrády, P., Urban, Int. J. Quantum. Chem, 5 187-203, 1995

3

Optimized virtual orbital for correlation calculations: an alternative approach; Neogrády, P., Pitoňák, M., Urban, M., Mol. Phys., 103 2141, 2005

4

MOLCAS: a program package for computational chemistry; Karlstrom, G, Lindh, R., Malmquist, P. A., Roos, B. O., Reyde, U., Veryazov, V., Widmark, P. O., Cossi, M., Schimmelpfennig, B., Neogrády, P., Seijo, L., COmp. Mat. Sci 28, 222, 2003

5

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data; Pitonak, M; Neogrady, P; Cerny, J; Grimme, S; Hobza, ChemPhysChem 10 (1) 282-289, 2009.

VI.3 - The most significant research/artistic/other outputs over the last six years
1

Accurate Nonlinear Optical Properties of solvated para-nitroaniline predisted by an electrostatic discrete local field approach; Hrivňák, T., Reis, H., Neogrády, P., Zalesny, R., Medveď, M., J. Phys. Chem. B. 124 (2020) 10195.

2

Zahra, S., Furka, S., Campopiano, S., Iadicicco, A., Santana, J. A. D., Neogrády, P., ... & Furka, D. (2025). Advanced novel asymmetric notched plastic optic fibers for sensing applications. Optics & Laser Technology, 183, 112283.

3

Vrška, D., Urban, M., Neogrády, P., Pittner, J., Blaško, M., & Pitoňák, M. (2024). DFT Modeling of Polyethylene Chains Cross-linked by Selected n s1 and n s2 Metal Atoms. The Journal of Physical Chemistry A, 128(36), 7634-7647.

4

Vrška, D., Neogrády, P., Kellö, V., Urban, M., & Pitoňák, M. (2023). Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C2Au2 and C2Au4. International Journal of Quantum Chemistry, 123(24), e27122.

5

Hrivnak, T., Reis, H., Neogrády, P., Zaleśny, R., & Medved’, M. (2020). Accurate nonlinear optical properties of solvated para-nitroaniline predicted by an electrostatic discrete local field approach. The Journal of Physical Chemistry B, 124(45), 10195-10209.

VI.4 - The most significant citations corresponding to the research/artistic/other outputs
1

Unitary group approach to spin-adapted open-shell coupled cluster theory; Jeziorski, B., Paldus, J., jankowski, P., Internat. J., Quantum. CHem. 56 (1995) 129.

2

Critical assastment of coupled cluster method in quantum chemistry; Pladus, J., Li, X. Z., Adv. Chem. Phys. 110 (1999) 1-175.

3

Multireference nature of chemistry: The coupled-cluster view; Lyakh, D. I., Musial, M., Lotrich, V. F., Bartlett, R., J., Chem. Rew. 112 (2012) 182.

4

Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments; Gu, J. D., Leszcynski, J., Shaefer, H. F., Chem Rew. 112 (2012) 5603.

5

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications; Szalay, P. G., Muller, T., Gidofalvi, G., Lischka, H., Shepard, R., Chem. Rew. 112 (2012) 108.

VI.5 - Participation in conducting (leading) the most important research projects or art projects over the last six years
1

member of research team APVV-20-0098: Molecular switching under the spotlight (2021 - 2027, ČRK / Co-I)

2

member of research team : APVV-20-0127 Towards reliable finite temperature ab initio calculations of molecules and materials (2021 - 2027, ČRK / Co-I)

VII. - Overview of organizational experience related to higher education and research/artistic/other activities

VII.a - Activity, position VII.b - Name of the institution, board VII.c - Duration
Member of Academic Senate Faculty of Natural Sciences, Comenius University 2010-until now
Chairman of Academic Senate Faculty of Natural Sciences, Comenius University 2018-until now
member of Academic Senate of Comenius University Comenius University 2018-until now
Member of Council of Higher Education SR Council of Higher Education 2012-until now
Chairman of Finance cometee of Academic Senate of Comenius University Comenius University 2024-until now

VIII. - Overview of international mobilities and visits oriented on education and research/artistic/other activities in the given field of study

VIII.a - Name of the institution VIII.b - Address of the institution VIII.c - Duration (indicate the duration of stay) VIII.d - Mobility scheme, employment contract, other (describe)
Department of theoretical chemistry, University of Lund Lund SE 1993
Department of theoretical chemistry, University of Lund Lund SE 1995
Max Planck Institute fur Astrophusics Garching DE 1997
Department of quantum chemistry, Copernicus University Torun PL 1999
Max Planck Institute fur Astrophusics Garching DE 2003

IX. - Other relevant facts

Date of last update
2025-02-28