Education

• 2004 – 2009 Ph.D. study at the Institute of Physical Chemistry, Prague Institute of Chemical Technology (specialization: Physical Chemistry, Ph.D. thesis Methods for solving the Schrodinger equation for many-body bosonic systems, supervisor Prof. Anatol Malijevský)
• 1999 – 2004 M.Sc. study at the University of Ostrava (specialization: Mathematics and Physics, diploma thesis Rare gas solids, supervisor Prof. René Kalus)

Employment

• 2016 – now, University of Ostrava, Department of Physics, independent researcher, assistant professor
• 2011 – 2019, Palacký University in Olomouc, Regional Centre of Advanced Technologies and Materials, junior researcher & Department of Physical Chemistry, assistant professor
• 2009 – 2011, Palacký University in Olomouc, Department of Physical Chemistry, postdoc researcher (advisor: Prof. Michal Otyepka)
• 2004 – 2009, University of Ostrava, Department of Physics, lecturer, assistant professor (advisor: Prof. René Kalus)

Cooperation

(in chronological order of appearance)

• Prof. René Kalus, Department of Applied Mathematics, Faculty of Electrical Engineering and Computer Science, VSB – Technical University of Ostrava, Czech Republic (properties and interactions in atomic clusters).
• Dr. Bruno Lepetit, HDR, Laboratoire Collisions Agrégats Réactivité, IRSAMC, Université Paul Sabatier & CNRS, Toulouse, France (carbon nanostructures, spectroscopy of small molecules).
• Prof. Marius Lewerenz, Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris Est, France (Quantum Monte Carlo)
• Dr. Jan Filip, Regional Centre of Advanced Technologies and Materials, Palacký University Olomouc, Czech Republic (iron-based nanoparticles)
• Dr. Hyungkyu Han, Pacific Northwest National Laboratory, USA (nanomaterials)
• Assoc. Prof. Daniel Tunega, Institute of Soil Research, University of Natural Resources and Life Sciences, Vienna, Austria (iron surfaces)
• Dr. Sitangshu Bhattacharya, Electronic Structure Theory Group, Indian Institute of Information Technology, Allahabad, India (2D materials, electron-phonon coupling)

 

Grants, projects

• MXenes – Materials for Future-Generation Technology Applications, Czech Science Foundation (No. 21-28709S, 2021-2023)
• Ab-initio linear and non-linear ultrafast spectroscopy in two-dimensional nitrogen based binary buckled group V semiconductors, MSMT, InterAction (No. LTAIN19138, 2020-2022)
• Computational Materials Science of Two Dimensional Crystals and van der Waals Heterostructures, Czech Science Foundation (No. 18-25128S, 2018-2020)
• Reaction Mechanisms of Fe Nanoparticles with Selected Pollutants, Czech Science Foundation (No. P208/11/P463, 2011-2013)
• Adsorption properties of graphene, MSMT, Barrande, bilateral CZ-Fr project (No. 7AMB12FR026, 2012-2013)
• several small Mobility Grants of the Moravian-Silesian Region (Nos. 10/2007, 6/2007-II, 15/2008, 31/2009, 13/2010)
• several educational projects (FRVS Nos. 2294/2009, 2338/2008)

Postdocs

• B. Vénosová (2021-)
• T. Sakhraoui (2020-)
• N. Wadnerkar (2020-2021)
• B. Özdemir (2019-2020)
• M. Novotný (2018-)
• L. Cigarini (2018-2021)
• T. Ketolainen (2018-2019)

Supervised Students

• N. Macháčová, MXene-based van der Waals heterostructures (2022-, Bc.)
• K. Matúš, Modeling of nanostructures (2022-, grammar school student)
• J. Kalmár, Optical absorption in various 2D transition metal carbide phases (2021-, M.Sc.)
• Š. Černý, Properties of 2D materials (2021-, grammar school student – SOČ)
• P. Kriek, Support for teaching introductory quantum mechanics course (2021-2022, Bc.)
• N. Macháčová, 2D materials and its van der Waals heterostructures (2020-2022, pre-Bc. project)
• J. Polášková, Approximate modeling of TiO2 nanotubes (2019-2022, M.Sc.)
• N. Kumar, Electronic and optical properties of 2D materials (2019-, Ph.D.)
• M. Kolos, Computer modeling of two-dimensional binary semiconductors properties using many-body methods (2017-2021, Ph.D.)
• N. Macháčová, Properties of graphene-based van der Waals heterostructures (2017-2020, grammar school student, SOČ, National Award)
• M. Stachová, Adsorption of Atoms and Small Molecules on Graphene (2017-2019, Bc.)
• X. Valušáková, Computer design of layered heterostructures for solar cells (2017-2018, Bc.)
• J. Turoň, Reference calculations of electronic band gaps for semiconductors and insulators (2016-2017, Bc.)
• D. Matochová, The nature of the C-F bond in fluorinated graphenes (2015-2017, M.Sc.)
• J. Pauswang, Electronic properties of distorted fluorographene (2015-2016, Bc.)
• D. Draesslerová, Computer Simulations of Carbon Nanomaterials (2015-2016, Badatel, SOČ)
• A. Matěj, Adsorption of biomolecules on graphene and fluorinated graphenes (2014-2016, Bc.)
• D. Matochová, Adsorption of Hydrogen and Halogen Atoms on Graphene (2013-2015, Bc.)
• S. Šincl, Two-dimensional Materials and Interactions with Metals (2012-2013)
• V. Smutný, Interactions of Transition Metals with Benzene (2012-2013)
• J. Josiek, Variational quantum Monte Carlo simulations (2007-2010, M.Sc.)
• L. Zárubová, Binding energies and stability of small atomic clusters – inclusion of quantum effect by the Diffusion Monte Carlo method (2007-2009, Bc.)
• B. Paulíková, Theoretical studies of the interactions of rare gases atoms (2006-2008, M.Sc.)

Teaching

• Introduction to Quantum Physics (2018-present)
• Electricity and Magnetism (2014-present, 2004-2010)
• Quantum Physics (2019-present)
• Introduction to Materials and Nanostructures (2019-present)
• Waves and Optics (2015-2017)
• Introduction to Solid State (2014-2016, 2017-present)
• Statistical thermodynamics (2010-2016)
• Nuclear Chemistry (2010-2015)
• Modeling of materials and nanomaterials (2014-2015)
• Basics of Data Processing (2010-2015)
• and others (2004-2010)

Publicity

• Interview, Czech TV (ČT24), 25.1.2011 – Millennium: Rival in the field of special insulator. (In Czech)

Lecture Notes

• Karlický F., Hrivňák D., Lysenko V.; Fyzikální praktikum 2; Ostravská univerzita, 2010, ISBN: 978-80-7368-720-5
• Karlický F., Oleksy K., Vítek A., Kalus R.; Multimediální kurz praktických cvičení z vyšší matematiky.; Ostravská univerzita, 2009

Publications

 Researcher’s ID, Google Scholar Research Gate

1. Dubecký M., Minárik S., Karlický F.*: Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods. J. Chem. Phys., accepted, 2023. (AIP)
2. Stachová M., Dubecký M., Karlický F.*: Adsorption of Atomic and Molecular Monolayers on Pt-Supported Graphene. Chem. Phys., 564, 111713, 2023. (Elsevier)
3. Sakhraoui T.*, Karlický F.*: Electronic nature transition and magnetism creation in vacancy defected Ti₂CO₂ MXene under biaxial strain: DFTB+U study. ACS Omega, 7(46), 42221-42232, 2022. (ACS)
4. Kolos M., Karlický F.*: Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods. Phys. Chem. Chem. Phys., 24(44), 27459-27466, 2022. (RSC)
5. Kolos M., Verma R., Karlický F.*, Bhattacharya S.*: Large Exciton-Driven Linear and Nonlinear Optical Processes in Monolayers of Nitrogen Arsenide and Nitrogen Antimonide. J. Phys. Chem. C, 126(35), 14931-14959, 2022. (ACS)
6. Kumar N., Chaurasiya R., Karlický F., Dixit A.*: Bandgap engineering and modulation of thermodynamic, and optical properties of III-N monolayers XN (X=In, Ga & Al) by mutual alloying. Phys. Scr., 97(9), 095806, 2022. (IOP)
7. Brumovský M.*, Oborná J., Micić V., Malina O., Kašlík J., Tunega D., Kolos M., Hofmann T., Karlický F., Filip J.: Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene. Environ. Sci. Technol., 56(7), 4425-4436, 2022. (ACS)
8. Ketolainen T., Karlický F.*: Optical gaps and excitons in semiconducting transition metal carbides (MXenes). J. Mater. Chem. C, 10(10), 3919-3928, 2022. (RSC)
9. Sakhraoui T., Karlický F.*: DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups. Phys. Chem. Chem. Phys. 24(5), 3312-3321, 2022. (RSC)
10. Kolos M., Cigarini L., Verma R., Karlický F.*, Bhattacharya S.*: Giant linear and nonlinear excitonic responses in an atomically thin indirect semiconductor nitrogen phosphide NP. J. Phys. Chem. C, 125(23), 12738–12757, 2021. (ACS)
11. Cigarini L.*, Novotný M., Karlický F.*: Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses. Phys. Chem. Chem. Phys. 23(12), 7247-7260, 2021. (RSC)
12. Dubecký M.*, Karlický F.*, Minárik S., Mitas L.: Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods. J. Chem. Phys., 153(18), 184706, 2020. (AIP)
13. Kolos M., Tunega D.*, Karlický F.*: Theoretical study of adsorption on iron sulfides towards nanoparticles modeling. Phys. Chem. Chem. Phys. 22(40), 23258-23267, 2020. (RSC)
14. Ketolainen T., Macháčová N., Karlický F.*: Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures. (with Cover Art) J. Chem. Theory Comput. 16(9), 5876-5883, 2020. (ACS)
15. Han H.*, Karlický F., Pitchaimuthu S., Shin S.H.R., Chen A.: Highly Ordered N-Doped Carbon Dots Photosensitizer on Metal-Organic Framework-decorated ZnO Nanotubes for Improved Photoelectrochemical Water Splitting. Small 15(40), 1902771, 2019. (Wiley)
16. Kolos M., Karlický F.*: Accurate Many-Body Calculation of Electronic and Optical Band Gap of Bulk Hexagonal Boron Nitride. Phys. Chem. Chem. Phys. 21(7), 3999-4005, 2019. (RSC)
17. Novák P., Kolář M., Machala L., Šišková K.M., Karlický F., Petr M., Zbořil R.: Transformations of ferrates(IV, V, VI) in liquids: Mössbauer spectroscopy of frozen solutions. Phys. Chem. Chem. Phys. 20(48), 30247-30256, 2018. (RSC)
18. Karlický* F., Turoň J.: Fluorographane C2FH: stable and wide band gap insulator with huge excitonic effect. Carbon 135, 134-144, 2018. (Elsevier)
19. Ćosić* R., Karlický F., Kalus R.: Photoabsorption spectra of small HeN+ clusters (N = 3, 4, 10). A quantum Monte Carlo modeling. Chem. Phys. Lett. 700, 96-101, 2018. (Elsevier)
20. Han H.*, Kment Š., Karlický F., Wang L., Naldoni A., Schmuki A., Zbořil R.*: Sb-doped SnO2 Nanorods Underlayer Effect to the alpha-Fe2O3 Nanorods Sheathed with TiO2 for Enhanced Photoelectrochemical Water Splitting. Small 14(9), 1703860, 2018. (Wiley)
21. Karlický F., Otyepková E., Lo R., Pitoňák M., Jurečka P., Pykal M., Hobza P., Otyepka M*: Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite. J. Chem. Theory Comput. 13(3), 1328-1340, 2017. (Am. Chem. Soc.)
22. Tuček J., Holá K., Bourlinos A.B., Blonski P., Bakandritsos A., Ugolotti J., Dubecký M., Karlický F., Ranc V., Čépe K., Otyepka M., Zbořil R.*: Room temperature organic magnets derived from sp3 functionalized graphene. Nat. Commun. 8, 14525, 2017. (Nat. Pub. Group)
23. Han H., Riboni F., Karlický F., Kment Š., Goswami A., Sudhagar P., Yoo J., Wang L., Tomanec O., Petr M., Haderka O., Terashima C., Fujishima A., Schmuki A.*, Zbořil R.*: alpha-Fe2O3/TiO2 3D Hierarchical Nanostructures for enhanced Photoelectrochemical Water Splitting. Nanoscale 9, 134-142, 2017. (RSC)
24. Márquez-Mijares M., Lepetit* B., Lemoine D., Almaksour K., Kirkpatrick M.J., Dessante P., Odic E., Alamarguy D., Bayle F., Teste P., Karlický F.: Influence of ambient gas pressure and carbon adsorption on dark current emission from a cathode. J. Vac. Sci. Technol. B 34, 061208, 2016. (Am. Inst. Phys.)
25. Urbanová V., Karlický F., Matěj A., Šembera F., Janoušek Z., Perman J.A., Ranc V., Čépe K., Michl J., Otyepka* M., Zbořil* R.: Fluorinated graphenes as advanced biosensors – Effect of fluorine coverage on electron transfer properties and adsorption of biomolecules. (with Cover Art) Nanoscale 8, 12134-12142, 2016. (RSC)
26. Pykal M., Jurečka P., Karlický F., Otyepka* M.: Modelling of graphene functionalization (with Cover Art) Phys. Chem. Chem. Phys. 18, 6351-6372, 2016. (RSC)
27. Karlický F., Otyepková E., Banáš P., Lazar P., Kocman M., Otyepka* M.: Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies. J. Phys. Chem. C 119(35), 20535-20543, 2015. (Am. Chem. Soc.)
28. Lazar P., Otyepková E., Karlický F., Čépe K., Otyepka* M.: The surface and structural properties of graphite fluoride. Carbon 94, 804-809, 2015. (Elsevier)
29. Dubecký M., Otyepková E., Lazar P., Karlický F., Petr M., Čépe K., Banáš P., Zbořil R., Otyepka* M.: Reactivity of Fluorographene: A Facile Way Towards Graphene Derivatives. J. Phys. Chem. Lett. 6(8), 1430-1434, 2015. (Am. Chem. Soc.)
30. Urbanová V., Holá K., Bourlinos A.B., Čépe K., Ambrosi A., Loo A.H., Pumera M., Karlický F., Otyepka M., Zbořil* R.: Thiofluorographene-Hydrophilic Graphene Derivative with Semiconducting and Genosensing Properties. (with Cover Art) Adv. Mater. 27(14), 2305-2310, 2015. (Wiley)
31. Karlický* F., Otyepka M.: Band Gaps and Optical Spectra from Single- and Double-Layer Fluorographene to Graphite Fluoride: Many-Body Effects and Excitonic States. Ann. Phys. 526(9-10), 408-414, 2014 (Wiley)
32. Filip J., Karlický F., Marušák Z., Černík M., Otyepka* M., Zbořil* R.: Anaerobic Reaction of Nanoscale Zerovalent Iron with Water: Mechanism and Kinetics. J. Phys. Chem. C 118(25), 13817-13825, 2014. (Am. Chem. Soc.)
33. Karlický F., Lepetit* B., Lemoine D.: Quantum modeling of hydrogen chemisorption on graphite and graphene. J. Chem. Phys. 140(12), 124702, 2014 (Am. Inst. Phys.)
34. Karlický* F., Otyepka M.: Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron. (with Cover Art) Int. J. Quantum Chem. 114(15), 987-992, 2014. (Wiley)
35. Kalus* R., Karlický F., Lepetit B., Paidarová I., Gadéa F.X.: Photoabsorption spectrum of helium trimer cation – theoretical modeling. J. Chem. Phys. 139(20), 204310, 2013 (Am. Inst. Phys.)
36. Karlický* F., Otyepka* M.: Band Gap and Optical Spectra of Chlorographene, Fluorographene and Graphane from G0W0, GW0 and GW Calculations on Top of PBE and HSE06 Orbitals. (with Cover Art) J. Chem. Theory Comput., 9 (9), 4155-4164, 2013 (Am. Chem. Soc.)
37. Karlický F., Lazar P., Dubecký M., Otyepka* M.: The Random Phase Approximation in Surface Chemistry: Water Splitting on Iron. J. Chem. Theory Comput. 9(8), 3670-3676, 2013 (Am. Chem. Soc.)
38. Karlický F., Datta K.K.R., Otyepka* M., Zbořil* R.: Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives. ACS Nano 7(8), 6434-6464, 2013 (Am. Chem. Soc.)
39. Lazar P., Karlický F., Jurečka P., Kocman M., Otyepková E., Šafářová K., Otyepka* M.: Adsorption of Small Organic Molecules on Graphene. J. Am. Chem. Soc. 135(16), 6372-6377, 2013 (Am. Chem. Soc.)
40. Karlický F.*, Otyepka M., Schroeder D.*; Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)mFe(OH2)n]+ (m, n = 0 – 2, m + n = 1, 2), Int. J. Mass Spectrom. 330-332, 95-99, 2012(Elsevier)
41. Karlický F.*, Zbořil R., Otyepka M.*; Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets, J. Chem. Phys. 137(3), 034709, 2012 (Am. Inst. Phys.)
42. Karlický F.*, Otyepka M.*; The First Step in the Reaction of Zerovalent Iron with Water, J. Chem. Theory Comput. 7(9), 2876-2885, 2011 (Am. Chem. Soc.)
43. Svrčková P., Vítek A., Karlický F., Paidarová I., Kalus R.*; Theoretical modeling of ionization energies of argon clusters – nuclear delocalization effects. J. Chem. Phys. 134, 224310, 2011 (Am. Inst. Phys.)
44. Karlický F.*, Lepetit B.*, Kalus R., Gadéa F.X.; Vibrational spectrum of Ar3+ and relative importance of linear and perpendicular isomers in its photodissociation. J. Chem. Phys. 134, 084305, 2011 (Am. Inst. Phys.)
45. Zbořil R., Karlický F., Bourlinos A.B.*, Steriotis T.A., Stubos A.K., Georgakilas V., Šafářová K., Jančík D., Trapalis C., Otyepka M.*: Graphene fluoride: a stable stoichiometric graphene derivative and its chemical conversion to graphene. Small 6(24), 2885-2891, 2010 (Wiley)
46. Oleksy K., Karlický F., Kalus R.*; Structures and energetics of helium cluster cations. Equilibrium geometries revisited through the genetic-algorithm approach. J. Chem. Phys. 133(16), 164314, 2010 (Am. Inst. Phys.)
47. Karlický F., Lepetit B.*, Kalus R., Paidarová I., Gadea F.X.; Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum. J. Chem. Phys. 128(12), 124303, 2008 (Am. Inst. Phys.)
48. Karlický F., Lepetit B.*, Kalus R., Gadea F.X.; Calculation of argon trimer rovibrational spectrum. J. Chem. Phys. 126(17), 174305, 2007 (Am. Inst. Phys.)
49. Malijevský Al., Karlický F., Kalus R., Malijevský A.*; Third virial coefficients of argon from first principles, J. Phys. Chem. C 111(43), 15565-15568, 2007 (Am. Chem. Soc.)
50. Paidarová I., Polák R., Paulíková B., Karlický F., Oleksy K., Hrivňák D., Gadéa F.X., Kalus R.*; Modeling of He-N(+) clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He-3(+). Chem. Phys. 342 (1-3), 64-70, 2007 (Elsevier)

Conference Lectures

1. Optical gaps and excitons in semiconducting MXenes predicted by many-body methods, E-MRS Fall Meeting (EMRS Fall 2022), 19. 9. – 22. 9. 2022, Warszawa, Poland
2. Optical gaps and excitons in semiconducting MXenes, ACS Fall Meeting (ACS Fall 2022), 21. 8. – 25. 8. 2022, Chicago (virtual), USA
3. Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT, ACS Fall Meeting (ACS Fall 2021), 22. 8. – 26. 8. 2021, Atlanta (virtual), USA
4. Optical gap of 2D materials: accurate and approximative methods, International Conference on Advanced Materials Modelling (ICAMM 2019), 1. 7. – 3. 7. 2019, Rennes, France
5. Fluorographane C2FH: stable and wide band gap insulator with huge excitonic effect, 51st Heyrovský Discussion, 27. 5. – 31. 5. 2018, Třešť, Czech Republic
6. Adsorption of Small Organic Molecules on Graphite, Graphene and its Derivatives, Nanocon 2015, 14. 10. – 16. 10. 2015, Brno, Czech Republic
7. Challenges in the Modeling of Metal Nanoparticle Reactivity, Nanocon 2014, 5. 11. – 7. 11. 2014, Brno, Czech Republic
8. Modeling of Water Dissociation on Zero-Valent Iron Nanoparticles, Central European Symposium on Theoretical Chemistry (CESTC 2014), 21. 9. – 25. 9. 2014, Nagybörzsöny, Hungary
9. On the Electronic and Optical Properties of Fluorographene, Chlorographene, and Graphane, Graphene 2014, 6. 5. – 9. 5. 2014, Toulouse, France
10. Halogenated Graphenes: Properties and Applications, Nanocon 2013, 16. 10. – 18. 10. 2013, Brno, Czech Republic
11. The Reaction of Water with Iron: Surface Science by Random Phase Approximation, The VIIIth Congress of the International Society of Theoretical Chemical Physics (ISTCP VIII), 25. 8. – 30. 8. 2013, Budapest, Hungary
12. The Reaction of Nanoscale Zero-valent Iron with Water, Nanocon 2012, 23. 10. – 25. 10. 2012, Brno, Czech Republic
13. Fluorographene – the thinnest insulator and a route to graphene-based semiconductors, Quantum Systems in Chemistry and Physics (QSCP XVII), 19. 8. – 25. 8. 2012, Turku, Finland
14. A route to graphene-based semiconductors: Experiment and a hybrid functional study with localized orbital basis sets, Central European Symposium on Theoretical Chemistry (CESTC 2012), 2. 9. – 5. 9. 2012, Mariapfarr, Austria
15. Band-gap engineering of graphene derivates, Nanocon 2010, 12. – 14. 10. 2010, Olomouc, Czech Republic
16. Ionized helium clusters: zero-temperature quantum effects, QMC and the CASINO program V, 1. – 8. 8. 2010, Vallico Sotto, Tuscany, Italy
17. Ionized helium clusters: quantum effects, 8th Central European Symposium on Theoretical Chemistry (CESTC 2009), 25. – 28. 9. 2009, Dobokógö, Hungary

International experience

• Institut de Recherche sur les Systémes Atomiques et Moléculaires Complexes, Université Paul Sabatier & CNRS, Toulouse, France (Dr. B. Lepetit, 2006-2018, 7 months in total)
• Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris Est, France (Prof. M. Lewerenz, 2008-2009, 6 weeks in total)

Scientific training

• VASP training school, 26. 6. – 29. 6. 2019, Rennes, France
• 7th MOLCAS Workshop, 16. 1. – 20. 1. 2012, Uppsala, Sweden
• European summer school in quantum chemistry, 18. 9. – 1. 10. 2011, Torre Normanna, Sicily, Italy
• Quantum Monte Carlo and the CASINO program V, 1. 8. – 8. 8. 2010, Vallico Sotto, Tuscany, Italy