Scientific Papers

Jarzynska, K., Ciura, K., Gao, X. J., Mikolajczyk, A., Gao, X. & Puzyn, T. Understanding the zeta potential of nanomaterials through predictive nanoinformatics. Nano Today 64, 102783 (2025).

Muratov, V., Jagiello, K., Mikolajczyk, A., Danielsen, P. H., Halappanavar, S., Vogel, U. & Puzyn, T. The role of machine learning in predicting titanium dioxide nanoparticles induced pulmonary pathology using transcriptomic biomarkers. 493, 138240 (2025)

Falkowski, D., Brzeski, J., Mikolajczyk, A. & Skurski, P. Reversed Stability of Zirconium Oxide Dimer Isomers Triggered by Electron Gain or Removal. Inorganic Chemistry 64, 7224–7238 (2025)

Falkowski, D., Mikolajczyk, A. & Skurski, P. Harnessing the (CH3)2ZnCl– Anion for Dimethylzinc Stabilization as a Pathway to Stable Dimethylzinc Salts and Dimethylzinc Recovery. The Journal of Physical Chemistry A 129, 3032–3039 (2025).

Pancielejko, A., Baluk, M. A., Zagórska, H., Miodyńska-Melzer, M., Gołąbiewska, A., Klimczuk, T., Krawczyk, M., Pawlyta, M., Matus, K., Mikolajczyk, A., Pinto, H. P., Pieczyńska, A., Dołżonek, J. & Zaleska-Medynska, A. Cu-incorporated NH 2 -MIL-125(Ti): a versatile visible-light-driven platform for enhanced photocatalytic H 2 generation and CO 2 photoconversion. Mater. Horiz. 12, 957–972 (2025)

Zouraris, D., Mavrogiorgis, A., Tsoumanis, A., Saarimäki, L. A., Giudice, G. del, Federico, A., Serra, A., Greco, D., Rouse, I., Subbotina, J., Lobaskin, V., Jagiello, K., Ciura, K., Judzinska, B., Mikolajczyk, A., Sosnowska, A., Puzyn, T., Gulumian, M., Wepener, V., Martinez, D. S. T., Petry, R., Yamani, N. E., Rundén-Pran, E., Murugadoss, S., Shaposhnikov, S., Minadakis, V., Tsiros, P., Sarimveis, H., Longhin, E. M., SenGupta, T., Olsen, A.-K. H., Skakalova, V., Hutar, P., Dusinska, M., Papadiamantis, A. G., Gheorghe, L. C., Reilly, K., Brun, E., Ullah, S., Cambier, S., Serchi, T., Tämm, K., Lorusso, C., Dondero, F., Melagrakis, E., Fraz, M. M., Melagraki, G., Lynch, I. & Afantitis, A. CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials. Computational and Structural Biotechnology Journal 29, 13–28 (2025)

Gao, X. J., Ciura, K., Ma, Y., Mikolajczyk, A., Jagiello, K., Wan, Y., Gao, Y., Zheng, J., Zhong, S., Puzyn, T. & Gao, X. Toward the Integration of Machine Learning and Molecular Modeling for Designing Drug Delivery Nanocarriers. Adv. Mater. 36, e2407793 (2024).

Baluk, M. A., Pieczyńska, A., Mazierski, P., Kroczewska, M., Nikiforow, K., Mikolajczyk, A., Dołżonek, J., Łuczak, J. & Zaleska-Medynska, A. Effect of copper and silver modification of NH2-MIL-125(Ti) on the photoreduction of carbon dioxide to formic acid over this framework under visible-light irradiation. Appl. Catal. B: Environ. Energy 354, 124107 (2024).

Zhuravskyi, Y., Iduoku, K., Erickson, M. E., Karuth, A., Usmanov, D., Casanola-Martin, G., Sayfiyev, M. N., Ziyaev, D. A., Smanova, Z., Mikolajczyk, A. & Rasulev, B. Quantitative Structure─Permittivity Relationship Study of a Series of Polymers. ACS Materials Au 4, 195–203 (2024).

Głowienke, H., Livraghi, S., Lisowski, W., Klimczuk, T., Mikolajczyk, A., Falkowski, D., Trykowski, G., Pawlyta, M., Zaleska-Medynska, A. & Gołąbiewska, A. From Janus nanoparticles to multi-headed structure - photocatalytic H2 evolution. Int. J. Hydrogen Energy 59, 808–824 (2024)

Mikolajczyk, A., Wyrzykowska, E., Mazierski, P., Grzyb, T., Wei, Z., Kowalska, E., Caicedo, P. N. A., Zaleska-Medynska, A., Puzyn, T. & Nadolna, J. Visible-light photocatalytic activity of rare-earth-metal-doped TiO2: Experimental analysis and machine learning for virtual design. Appl. Catal. B: Environ. 346, 123744 (2024).

Battista, V. D., Sanchez-Lievanos, K. R., Jeliazkova, N., Murphy, F., Tsiliki, G., Zabeo, A., Gajewicz-Skretna, A., Mikołajczyk, A., Hristozov, D., Stone, V., Schmid, O., Hunt, N., Oomen, A. G. & Wohlleben, W. Similarity of multicomponent nanomaterials in a safer-by-design context: the case of core–shell quantum dots. Environ. Sci.: Nano (2024)

Falkiewicz, I. F. K. & Puzyn, T. A bibliometric analysis of the recent achievements in pulmonary safety of nanoparticles. Nanotoxicology 17, 547–561 (2023).

Mancardi, G., Mikolajczyk, A., Annapoorani, V. K., Bahl, A., Blekos, K., Burk, J., Çetin, Y. A., Chairetakis, K., Dutta, S., Escorihuela, L., Jagiello, K., Singhal, A., Pol, R. van der, Bañares, M. A., Buchete, N.-V., Calatayud, M., Dumit, V. I., Gardini, D., Jeliazkova, N., Haase, A., Marcoulaki, E., Martorell, B., Puzyn, T., Sevink, G. J. A., Simeone, F. C., Tämm, K. & Chiavazzo, E. A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability. Mater. Today (2023).

Giudice, G. del, Serra, A., Saarimäki, L. A., Kotsis, K., Rouse, I., Colibaba, S. A., Jagiello, K., Mikolajczyk, A., Fratello, M., Papadiamantis, A. G., Sanabria, N., Annala, M. E., Morikka, J., Kinaret, P. A. S., Voyiatzis, E., Melagraki, G., Afantitis, A., Tämm, K., Puzyn, T., Gulumian, M., Lobaskin, V., Lynch, I., Federico, A. & Greco, D. An ancestral molecular response to nanomaterial particulates. Nat. Nanotechnol. 18, 957–966 (2023).

Sengottiyan, S., Mikolajczyk, A., Jagiełło, K., Swirog, M. & Puzyn, T. Core, Coating, or Corona? The Importance of Considering Protein Coronas in nano-QSPR Modeling of Zeta Potential. ACS Nano 17, 1989–1997 (2023).

Sengottiyan, S., Mikolajczyk, A. & Puzyn, T. How Does the Study MD of pH-Dependent Exposure of Nanoparticles Affect Cellular Uptake of Anticancer Drugs? Int. J. Mol. Sci. 24, 3479 (2023).

Mikolajczyk, A., Zhdan, U., Antoniotti, S., Smolinski, A., Jagiello, K., Skurski, P., Harb, M., Puzyn, T. & Polanski, J. Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review. Green Chem. 25, 2971–2991 (2023).

Parnicka, P., Lisowski, W., Klimczuk, T., Mikolajczyk, A. & Zaleska-Medynska, A. A novel (Ti/Ce)UiO-X MOFs@TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators. Appl. Catal. B: Environ. 310, 121349 (2022).

Sengottiyan, S., Malakar, K., Kathiravan, A., Velusamy, M., Mikolajczyk, A. & Puzyn, T. Integrated Approach to Interaction Studies of Pyrene Derivatives with Bovine Serum Albumin: Insights from Theory and Experiment. J. Phys. Chem. B 126, 3831–3843 (2022).

Miodyńska, M., Mikolajczyk, A., Mazierski, P., Klimczuk, T., Lisowski, W., Trykowski, G. & Zaleska-Medynska, A. Lead-free bismuth-based perovskites coupled with g–C3N4: A machine learning based novel approach for visible light induced degradation of pollutants. Appl. Surf. Sci. 588, 152921 (2022).

Stoliński, F., Rybińska-Fryca, A., Gromelski, M., Mikolajczyk, A. & Puzyn, T. NanoMixHamster: a web-based tool for predicting cytotoxicity of TiO2-based multicomponent nanomaterials toward Chinese hamster ovary (CHO-K1) cells. Nanotoxicology 16, 276–289 (2022).

Mikolajczyk, A. & Falkowski, D. One Step before Synthesis: Structure–Property–Condition Relationship Models to Sustainable Design of Efficient TiO2-Based Multicomponent Nanomaterials. Int. J. Mol. Sci. 23, 13196 (2022).

Swirog, M., Mikolajczyk, A., Jagiello, K., Jänes, J., Tämm, K. & Puzyn, T. Predicting electrophoretic mobility of TiO2, ZnO, and CeO2 nanoparticles in natural waters: The importance of environment descriptors in nanoinformatics models. Sci. Total Environ. 840, 156572 (2022).

Wyrzykowska, E., Mikolajczyk, A., Lynch, I., Jeliazkova, N., Kochev, N., Sarimveis, H., Doganis, P., Karatzas, P., Afantitis, A., Melagraki, G., Serra, A., Greco, D., Subbotina, J., Lobaskin, V., Bañares, M. A., Valsami-Jones, E., Jagiello, K. & Puzyn, T. Representing and describing nanomaterials in predictive nanoinformatics. Nat. Nanotechnol. 17, 924–932 (2022).

Mazierski, P., Roy, J. K., Mikolajczyk, A., Wyrzykowska, E., Grzyb, T., Caicedo, P. N. A., Wei, Z., Kowalska, E., Zaleska-Medynska, A. & Nadolna, J. Systematic and detailed examination of NaYF4-Er-Yb-TiO2 photocatalytic activity under Vis–NIR irradiation: Experimental and theoretical analyses. Appl. Surf. Sci. 536, 147805 (2021).

Sizochenko, N., Mikolajczyk, A., Syzochenko, M., Puzyn, T. & Leszczynski, J. Zeta potentials (ζ) of metal oxide nanoparticles: A meta-analysis of experimental data and a predictive neural networks modeling. NanoImpact 22, 100317 (2021).

Parnicka, P., Mikolajczyk, A., Pinto, H. P., Lisowski, W., Klimczuk, T., Trykowski, G., Bajorowicz, B. & Zaleska-Medynska, A. Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6. Appl. Surf. Sci. 525, 146596 (2020).

Rybińska-Fryca, A., Mikolajczyk, A., Łuczak, J., Paszkiewicz-Gawron, M., Paszkiewicz, M., Zaleska-Medynska, A. & Puzyn, T. How thermal stability of ionic liquids leads to more efficient TiO2-based nanophotocatalysts: Theoretical and experimental studies. J. Colloid Interface Sci. 572, 396–407 (2020).

Bajorowicz, B., Mikolajczyk, A., Pinto, H. P., Miodyńska, M., Lisowski, W., Klimczuk, T., Kaplan-Ashiri, I., Kazes, M., Oron, D. & Zaleska-Medynska, A. Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites. J. Phys. Chem. C 124, 26769–26779 (2020).

Mazierski, P., Mikolajczyk, A., Grzyb, T., Caicedo, P. N. A., Wei, Z., Kowalska, E., Pinto, H. P., Zaleska-Medynska, A. & Nadolna, J. On the excitation mechanism of visible responsible Er-TiO2 system proved by experimental and theoretical investigations for boosting photocatalytic activity. Appl. Surf. Sci. 527, 146815 (2020).

Rybińska-Fryca, A., Mikolajczyk, A. & Puzyn, T. Structure–activity prediction networks (SAPNets): a step beyond Nano-QSAR for effective implementation of the safe-by-design concept. Nanoscale 12, 20669–20676 (2020).

Malankowska, A., Mikołajczyk, A., Mędrzycka, J., Wysocka, I., Nowaczyk, G., Jarek, M., Puzyn, T. & Mulkiewicz, E. The effect of Ag, Au, Pt, and Pd on the surface properties, photocatalytic activity and toxicity of multicomponent TiO 2 -based nanomaterials. Environ. Sci.: Nano 7, 3557–3574 (2020).

Miodyńska, M., Mikolajczyk, A., Bajorowicz, B., Zwara, J., Klimczuk, T., Lisowski, W., Trykowski, G., Pinto, H. P. & Zaleska-Medynska, A. Urchin-like TiO2 structures decorated with lanthanide-doped Bi2S3 quantum dots to boost hydrogen photogeneration performance. Appl. Catal. B: Environ. 272, 118962 (2020).

Mikolajczyk, A., Sizochenko, N., Mulkiewicz, E., Malankowska, A., Rasulev, B. & Puzyn, T. A chemoinformatics approach for the characterization of hybrid nanomaterials: safer and efficient design perspective. Nanoscale 11, 11808–11818 (2019).

Mazierski, P., Caicedo, P. N. A., Grzyb, T., Mikolajczyk, A., Roy, J. K., Wyrzykowska, E., Wei, Z., Kowalska, E., Puzyn, T., Zaleska-Medynska, A. & Nadolna, J. Experimental and computational study of Tm-doped TiO2: The effect of Li+ on Vis-response photocatalysis and luminescence. Appl. Catal. B: Environ. 252, 138–151 (2019).

Parnicka, P., Grzyb, T., Mikolajczyk, A., Wang, K., Kowalska, E., Steinfeldt, N., Klein, M., Mazierski, P., Zaleska-Medynska, A. & Nadolna, J. Experimental and theoretical investigations of the influence of carbon on a Ho3+-TiO2 photocatalyst with Vis response. J. Colloid Interface Sci. 549, 212–224 (2019).

Sowik, J., Miodyńska, M., Bajorowicz, B., Mikolajczyk, A., Lisowski, W., Klimczuk, T., Kaczor, D., Medynska, A. Z. & Malankowska, A. Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots. Appl. Surf. Sci. 464, 651–663 (2019).

Krukowska, A., Trykowski, G., Winiarski, M. J., Klimczuk, T., Lisowski, W., Mikolajczyk, A., Pinto, H. P. & Zaleska-Medynska, A. Mono- and bimetallic nanoparticles decorated KTaO3 photocatalysts with improved Vis and UV–Vis light activity. Appl. Surf. Sci. 441, 993–1011 (2018).

Mikolajczyk, A., Gajewicz, A., Mulkiewicz, E., Rasulev, B., Marchelek, M., Diak, M., Hirano, S., Zaleska-Medynska, A. & Puzyn, T. Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts. Environ. Sci.: Nano 5, 1150–1160 (2018).

Krukowska, A., Winiarski, M. J., Strychalska-Nowak, J., Klimczuk, T., Lisowski, W., Mikolajczyk, A., Pinto, H. P., Puzyn, T., Grzyb, T. & Zaleska-Medynska, A. Rare earth ions doped K2Ta2O6 photocatalysts with enhanced UV–vis light activity. Appl. Catal. B: Environ. 224, 451–468 (2018).

Mazierski, P., Sowik, J., Miodyńska, M., Trykowski, G., Mikołajczyk, A., Klimczuk, T., Lisowski, W., Nadolna, J. & Zaleska-Medynska, A. Shape-controllable synthesis of GdVO 4 photocatalysts and their tunable properties in photocatalytic hydrogen generation. Dalton Trans. 48, 1662–1671 (2019).

Mazierski, P., Mikolajczyk, A., Bajorowicz, B., Malankowska, A., Zaleska-Medynska, A. & Nadolna, J. The role of lanthanides in TiO2-based photocatalysis: A review. Appl. Catal. B: Environ. 233, 301–317 (2018).

Malankowska, A., Kobylański, M. P., Mikolajczyk, A., Cavdar, O., Nowaczyk, G., Jarek, M., Lisowski, W., Michalska, M., Kowalska, E., Ohtani, B. & Zaleska-Medynska, A. TiO2 and NaTaO3 Decorated by Trimetallic Au/Pd/Pt Core–Shell Nanoparticles as Efficient Photocatalysts: Experimental and Computational Studies. ACS Sustain. Chem. Eng. 6, 16665–16682 (2018).

Sizochenko, N., Mikolajczyk, A., Jagiello, K., Puzyn, T., Leszczynski, J. & Rasulev, B. How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach. Nanoscale 10, 582–591 (2018).

Mazierski, P., Lisowski, W., Grzyb, T., Winiarski, M. J., Klimczuk, T., Mikołajczyk, A., Flisikowski, J., Hirsch, A., Kołakowska, A., Puzyn, T., Zaleska-Medynska, A. & Nadolna, J. Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study. Appl. Catal. B: Environ. 205, 376–385 (2017).

Mikolajczyk, A., Sizochenko, N., Mulkiewicz, E., Malankowska, A., Nischk, M., Jurczak, P., Hirano, S., Nowaczyk, G., Zaleska-Medynska, A., Leszczynski, J., Gajewicz, A. & Puzyn, T. Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach. Beilstein J. Nanotechnol. 8, 2171–2180 (2017).

Jagiello, K., Chomicz, B., Avramopoulos, A., Gajewicz, A., Mikolajczyk, A., Bonifassi, P., Papadopoulos, M. G., Leszczynski, J. & Puzyn, T. Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated? Struct. Chem. 28, 635–643 (2017).

Mikolajczyk, A., Malankowska, A., Nowaczyk, G., Gajewicz, A., Hirano, S., Jurga, S., Zaleska-Medynska, A. & Puzyn, T. Combined experimental and computational approach to developing efficient photocatalysts based on Au/Pd–TiO 2 nanoparticles. Environ. Sci.: Nano 3, 1425–1435 (2016).

Wyrzykowska, E., Mikolajczyk, A., Sikorska, C. & Puzyn, T. Development of a novel in silico model of zeta potential for metal oxide nanoparticles: a nano-QSPR approach. Nanotechnology 27, 445702 (2016).

Mikolajczyk, A., Pinto, H. P., Gajewicz, A., Puzyn, T. & Leszczynski, J. Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters. Curr. Top. Med. Chem. 15, 1859–1867 (2015).

Mikolajczyk, A., Gajewicz, A., Rasulev, B., Schaeublin, N., Maurer-Gardner, E., Hussain, S., Leszczynski, J. & Puzyn, T. Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure–Property Relationship Approach. Chem. Mater. 27, 2400–2407 (2015).

Utko, J., Canaj, A. B., Milios, C. J., Dobrzyńska, D., Pawlus, K., Mikołajczyk, A. & Lis, T. Constructing anhydrous halide bridged manganese(II) clusters: Synthesis, structures and magnetic properties. Inorg. Chim. Acta 409, 458–464 (2014).