List of Publications

• Chaos, gambling, simplicity: simulation of nanoparticle delivery efficiency to organs of mice, Alla P. Toropova, Andrey A. Toropov, Ivan Raska Jr, Maria Raskova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski, In Silico Research in Biomedicine 1, 100105 (2025). https://doi.org/10.1016/j.insi.2025.100105  

• Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences, Andrey A. Toropov, Alla P. Toropova, Valentin O. Kudyshkin, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski, BioSystems 256, 105554 (2025). https://doi.org/10.1016/j.biosystems.2025.105554 

• Unraveling the Mechanism of Interfacial Charge Transfer and Photoresponsivity of WS2 Quantum Dots/MoS2 (0D−2D) Heterostructure-Based Transistors, D. Sengottuvelu, P. N. Samanta, R. Padhan, M. Majdoub, A. Wali, S. Poornachandiran, A. V. Sumant, N. R. Pradhan, S. Yang, D. Majumdar, J. Leszczynski, S. Nouranian, and A. Al-Ostaz, ACS Appl. Mater. Interfaces 17, 37, 52798-52813 (2025). https://doi.org/10.1021/acsami.5c09631 

• Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study, Leonid Gorb, Anita Sosnowska, Natalia Bulawska, Danuta Leszczynska, Tomasz Puzyn, Jerzy Leszczynski, J. Mol. Model. 31, 269 (2025). https://doi.org/10.1007/s00894-025-06491-9 

• Structural, thermodynamic, electronic, optical and mechanical properties of amorphous BCxN1-x: A first-principles study, V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, Leonid Gorb, Jerzy Leszczynski, J. Non-Cryst. Solids 662, 123542 (2025). 

• Rationalizing Linear and Nonlinear Optical Properties of Few-Layer Graphene-WSe2 Heterostructures, P. N. Samanta, D. Majumdar, J. Leszczynski, ACS Appl. Electron. Mater. 7, 9, 3810-3827 (2025). https://doi.org/10.1021/acsaelm.5c00102

• Revealing thermophysical and mechanical responses of graphene-reinforced polyvinyl alcohol nanocomposites using molecular dynamics simulations, P. N. Samanta, D. Majumdar, J. Leszczynski, Phys. Chem. Chem. Phys.  27, 18, 9448-9462 (2025). https://doi.org/10.1039/D4CP04706K

• Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes, Taylor Dorlus , Jing Wang and Jerzy Leszczynski, Crystals 15, 30, (2025). https://doi.org/10.3390/cryst15010030

• Photochemical versus thermal thiol-ene “click chemistry” for renewable polyols with application in polyurethanes, Maha L. Shrestha, Juganta K. Roy, Mihail Ionescu, Jerzy Leszczynski, J. Am. Oil. Chem. Soc. (2025).  https://doi.org/10.1002/aocs.12937

• Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers, A.P. Toropova, A.A. Toropov, V.O. Kudyshkin, D. Leszczynska & J. Leszczynski, SAR and QSAR in Environmental Research 36:1, 29-37, (2025). https://doi.org/10.1080/1062936X.2025.2453868

• Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure–property relationship modeling, Gerardo M. Casanola-Martin, Jing Wang, Jian-ge Zhou, Bakhtiyor Rasulev, Jerzy Leszczynski, J. Mol. Model. 31, 18, (2025). https://doi.org/10.1007/s00894-024-06240-4