Publications

2024

1. Kalmár J., Karlický F.: Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber. Phys. Chem. Chem. Phys. 26(29), 19733–19741, 2024 (RSC)
2. Kalmár J., Karlický F.: Strain-induced changes of electronic and optical properties of Zr-based MXenes. J. Appl. Phys. 135, 244302, 2024 (AIP)
3. Kumar N., Kolos M., Bhattacharya S., Karlický F.: Excitons, Optical Spectra, and Electronic Properties of Semiconducting Hf-based MXenes. J. Chem. Phys. 160(12), 124707, 2024 (AIP)
4. Novotný M., Dubecký M., Karlický F.: Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride. J. Comput. Chem. 45(2), 115–121, 2024 (Wiley)
5. Novotný M., Tkáčová K., Karlický F.: The effect of mixed termination composition in Sc, Ti, and V-based MXenes. Phys. Chem. Chem. Phys. 26(39), 25514–25523, 2024 (RSC)
6. Sakhraoui T., Karlický F.: Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method. Phys. Chem. Chem. Phys. 26(16), 12862–12868, 2024 (RSC)
7. Saraswat R., Kolos M., Verma, R. Karlický F., Bhattacharya S.: Phonon Assisted Exciton Processes in Two-dimensional Tungsten Monocarbide. J. Phys. Chem. C 128(20), 8341−8350, 2024 (ACS)
8. Šulka M., Šulková K., Dubecký M.: Unveiling Hidden Dynamic Correlations in CASSCF Correlation Energies by Hartree-Fock Nodes. J. Chem. Phys. 161(11), 114112, 2024 (AIP)
9. Vénosová B., Karlický F.: MXene’s Surface Functionalization Patterns and Their Impacts on Magnetism. Phys. Chem. Chem. Phys. 26(26), 18500–18509, 2024 (RSC)

2023

1. Dubecký M., Minárik S., Karlický F.: Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods. J. Chem. Phys. 158(5), 054703, 2023 (AIP)
2. Fanta R., Dubecký M.: Toward automated screening of band gap sensitivity in 2D materials. J. Phys. Mater. 6(4), 045004, 2023 (IOP)
3. Kolesár V., Dubecký M.: Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials. J. Chem. Theory Comput. 19(4), 1170–1176, 2023 (ACS)
4. Kumar N., Karlický F.: Oxygen-terminated Ti3C2 MXene as an excitonic insulator. Appl. Phys. Lett. 122(18), 183102, 2023 (AIP)
5. Sakhraoui T.: Effect of vacancy defect and strain on the structural, electronic and magnetic properties of carbon nitride 2D monolayers by DFTB method. J. Phys. Condens. Matter 35(32), 324003, 2023 (IOP)
6. Šulka M., Šulková K., Jurečka P., Dubecký M.: Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant. J. Chem. Theory Comput. 19(22), 8147–8155, 2023 (ACS)
7. Stachová M., Dubecký M., Karlický F.: Adsorption of Atomic and Molecular Monolayers on Pt-Supported Graphene. Chem. Phys. 564, 111713, 2023 (Elsevier)
8. Vénosová B., Karlický F.: Modeling size and edge functionalization of MXene-based quantum dots and their effect on electronic and magnetic properties. Nanoscale Adv. 5(24), 7067–7076, 2023 (RSC)

2022

1. 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)

2. Ketolainen T., Karlický F.: Optical gaps and excitons in semiconducting transition metal carbides (MXenes). J. Mater. Chem. C 10, 3919–3928, 2022 (RSC)

3. 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)

4. 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)

5. 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)

6. Sakhraoui T., Bouzid A.: Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles. J. Magn. Magn. Mater. 545, 168658, 2022 (Elsevier)

7. 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)

8. 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)

9. Stepanenko I., Mizetskyi P., Orlowska E., Bučinský L., Zalibera M., Vénosová B., Clémancey M., Blondin G., Rapta P., Novitchi G., Schrader W., Schaniel D., Chen Y., Lutz M., Kožíšek J., Telser J., Arion V. B.: The Ruthenium Nitrosyl Moiety in Clusters: Trinuclear Linear μ-Hydroxido Magnesium(II)-Diruthenium(II), μ3-Oxido Trinuclear Diiron(III)–Ruthenium(II), and Tetranuclear μ4-Oxido Trigallium(III)-Ruthenium(II) Complexes. Inorg. Chem. 61(2), 950–967, 2022 (ACS)

2021

1. Adamko Koziskova J., Chen Y.-S., Grass S.-Y., Chuang Y.-C., Hsu I.-J., Wang Y., Lutz M., Volkov A., Herich P., Venosova B., Jelemenska I., Bucinsky L., Breza M., Kozisek J.: Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)2] (bdtCl2 = 3,6-dichlorobenzene-1,2-dithiolate). Acta Cryst. B77, 919–929, 2021 (Wiley)

2. 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)

3. Fanta R., Dubecký M.: Noncovalent Interactions by Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radii. J. Chem. Theory Comput. 17(7), 4242–4249, 2021 (ACS)

4. Moses I. A., Joshi R. P., Ozdemir B., Kumar N., Eickholt J., Barone V.: Machine Learning Screening of Metal-Ion Battery Electrode Materials. ACS Appl. Mater. Interfaces 13(45), 53355–53362, 2021 (ACS)

5. Kolos M., Cigarini L., Verma R., Karlický F., and Bhattacharya S.: Giant Linear and Nonlinear Excitonic Responses in an Atomically Thin Indirect Semiconductor Nitrogen Phosphide. J. Phys. Chem. C 125(23), 12738–12757, 2021 (ACS)

6. Said H., Novotný M., Černušák I., and Bučko T.: Ab initio molecular dynamics investigation of Cs adsorption on Mo(001): Beyond a single monolayer coverage. Appl. Surf. Sci. 559, 149822, 2021 (Elsevier)

7. Šulka M., Dubecký M.: Fragmentation of natural orbital occupation numbers-based diagnostic of differential multireference character in complexes with hydrogen bonds. J. Comput. Chem. 42(7), 475–483, 2021 (Wiley)

8. Vénosová B., Jelemenská I., Kožíšek J., Rapta P., Zalibera M., Novotný M., Arion B. V., Bučinský L.: Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2. Molecules 26(14), 4139, 2021 (MDPI)

2020

1. 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)

2. Fanta R., Kolesár V., Šimunek J., Dubecký M.: Benchmarking lattice energy of a model 1D molecular HF crystal. Theor. Chem. Acc. 139(5), 89, 2020 (Springer)

3. 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)

4. 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)

2019

1. Ditte M., Dubecký M.: Fractional charge by fixed-node diffusion Monte Carlo simulation. Phys. Rev. Lett. 123(15), 156402, 2019 (APS)

2. Dubecký F., Zaťko B., Kolesár V., Kindl D., Hubík P., Gombia E., Dubecký M.: Charge collection efficiency of Pt vs. Mg contacts on semi-insulating GaAs. Appl. Surf. Sci. 467–468, 1219–1225, 2019 (Elsevier)

3. Dubecký M., Jurečka P., Mitas L., Ditte R., Fanta R.: Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo. J. Chem. Theory Comput. 15(6), 3552–3557, 2019 (ACS)

4. Han H., Karlický F., Pitchaimuthu S., Shin S. H. R., Chen A. P., 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)

5. 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)

6. Šimuneková M., Schwendt P., Gyepes R., Šimunek J., Filo J., Bujdoš M., Tatiersky J., Bimetallic copper–vanadium mandelato complexes with bpy and phen as ancillary ligands. 51V NMR spectra of vanadates in DMSO. Polyhedron 167, 62–68, 2019 (Elsevier)

2018

1. 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)

2. 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)

3. Karlický F., Turoň J.: Fluorographane C2FH: stable and wide band gap insulator with huge excitonic effect. Carbon 135, 134–144, 2018 (Elsevier)

4. 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)

2017

1. 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)

2. Dubecký F., Kindl D., Hubík P., Mičušík M., Dubecký M., Boháček P., Vanko G., Gombia E., Nečas V., Mudroň J.: A comparative study of Mg and Pt contacts on semi-insulating GaAs: Electrical and XPS characterization. Appl. Surf. Sci. 395, 131–135, 2017 (Elsevier)

3. Dubecký M.: Bias cancellation in one-determinant fixed-node diffusion Monte Carlo: Insights from fermionic occupation numbers. Phys. Rev. E 95, 033308, 2017 (APS)

4. Dubecký M.: Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size. J. Chem. Theory Comput. 13(8), 3626–3635, 2017 (ACS)

5. 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 (ACS)

6. 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 (NPG)