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J. Leszczynski · SciRah

Researcher profile · Semantic Scholar

J. Leszczynski

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J. Leszczynski — researcher profile on SciRah

h-index: 79
Works: 1,174
Citations: 32K

Most-cited papers

Green Chemistry in the Synthesis of Pharmaceuticals.
S. Kar, H. Sanderson, K. Roy, E. Benfenati +1 more
2021Chemical Reviews410 citations
Semantic Scholar
Open access in silico tools to predict the ADMET profiling of drug candidates
S. Kar, J. Leszczynski
2020Expert Opinion on Drug Discovery210 citations
Semantic Scholar
NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
A. Afantitis, G. Melagraki, P. Isigonis, A. Tsoumanis +49 more
2020Computational and Structural Biotechnology Journal102 citations Open access
Semantic Scholar
Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches
S. Kar, H. Sanderson, K. Roy, E. Benfenati +1 more
202096 citations
Semantic Scholar
Zeta potentials (ζ) of metal oxide nanoparticles: A meta-analysis of experimental data and a predictive neural networks modeling.
Natalia Sizochenko, A. Mikołajczyk, Michael Syzochenko, T. Puzyn +1 more
2021NanoImpact88 citations Open access
Semantic Scholar
Metal halide perovskites for photocatalysis applications
Kuankuan Ren, Shi-Zhong Yue, Chun-He Li, Z. Fang +5 more
2021Journal of Materials Chemistry A72 citations
Semantic Scholar
Electronic Structure and Optical Properties of Designed Photo-Efficient Indoline-Based Dye-Sensitizers with D–A−π–A Framework
Juganta K. Roy, S. Kar, J. Leszczynski
2019Journal of Physical Chemistry C63 citations Open access
Semantic Scholar
In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line.
G. Hoover, S. Kar, S. Guffey, J. Leszczynski +1 more
2019Chemosphere59 citations Open access
Semantic Scholar
Revealing the Photophysical Mechanism of N,N′-Diphenyl-aniline Based Sensitizers with the D–D−π–A Framework: Theoretical Insights
Juganta K. Roy, S. Kar, J. Leszczynski
202055 citations
Semantic Scholar
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to
P. K. Ojha, S. Kar, J. Krishna, K. Roy +1 more
2020Molecular diversity50 citations Open access
Semantic Scholar
Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy
J. Krishna, P. K. Ojha, S. Kar, K. Roy +1 more
202045 citations Open access
Semantic Scholar
First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination
Pabitra Narayan Samanta, Devashis Majumdar, S. Roszak, J. Leszczynski
2020Journal of Physical Chemistry C39 citations Open access
Semantic Scholar
The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models
Agnieszka Gajewicz-Skretna, S. Kar, M. Piotrowska, J. Leszczynski
2021Journal of Cheminformatics30 citations Open access
Semantic Scholar
Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies
S. Kar, K. Pathakoti, P. Tchounwou, D. Leszczyńska +1 more
2020Chemosphere30 citations Open access
Semantic Scholar
Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling
K. Kapusta, S. Kar, Jasmine Collins, Latasha M. Franklin +3 more
2020Journal of Biomolecular Structure and Dynamics26 citations Open access
Semantic Scholar
In Silico Tools and Software to Predict ADMET of New Drug Candidates.
S. Kar, K. Roy, J. Leszczynski
2022Methods in molecular biology25 citations
Semantic Scholar
SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model
A. Toropov, A. Toropova, A. Veselinović, D. Leszczyńska +1 more
2020Journal of Biomolecular Structure and Dynamics24 citations Open access
Semantic Scholar
Enhanced Perovskite Solar Cell Performance via 2-Amino-5-iodobenzoic Acid Passivation.
J. Xiong, Pabitra Narayan Samanta, Y. Qi, Teresa Demeritte +3 more
2022ACS Applied Materials and Interfaces22 citations
Semantic Scholar
Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells
Juganta K. Roy, S. Kar, J. Leszczynski
2019Materials22 citations Open access
Semantic Scholar
Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions.
A. Toropova, A. Toropov, J. Leszczynski, Natalia Sizochenko
2021Environmental Toxicology and Pharmacology21 citations
Semantic Scholar
Stability and mechanical properties of molybdenum carbides and the Ti–Mo–C solid solutions: A first-principles study
V. Ivashchenko, P. Turchi, V. Shevchenko, L. Ivashchenko +2 more
2021Materials Chemistry and Physics21 citations
Semantic Scholar
A techno-economic analysis of solar catalytic chemical looping biomass refinery for sustainable production of high purity hydrogen
Baharak Sajjadi, Wei-Yin Chen, M. Fan, A. Rony +3 more
202120 citations
Semantic Scholar
A first-principles study of the stability and mechanical properties of ternary transition metal carbide alloys
V. Ivashchenko, P. Turchi, N. R. Medukh, V. Shevchenko +2 more
2019Journal of Applied Physics20 citations
Semantic Scholar
Photophysical Properties of Donor–Acceptor−π Bridge–Acceptor Sensitizers with a Naphthobisthiadiazole Auxiliary Acceptor: Toward Longer-Wavelength Access in Dye-Sensitized Solar Cells
Juganta K. Roy, Ravinder Kaur, Andrew S. Daniel, A. Baumann +3 more
2022Journal of Physical Chemistry C18 citations
Semantic Scholar
Phase diagram, electronic, mechanical and thermodynamic properties of TiB2–ZrB2 solid solutions: A first-principles study
V. Ivashchenko, P. Turchi, V. Shevchenko, N. Mediukh +2 more
202118 citations
Semantic Scholar
Characterization and Simulation of Natural Pyrite Surfaces: A Combined Experimental and Theoretical Study
M. Schaible, H. Pinto, Aaron D. McKee, J. Leszczynski +1 more
2019Journal of Physical Chemistry C18 citations
Semantic Scholar
Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study
V. Kumar, S. Kar, P. De, K. Roy +1 more
2022SAR and QSAR in environmental research (Print)17 citations
Semantic Scholar
Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study.
Juganta K. Roy, H. Pinto, J. Leszczynski
2021Journal of Molecular Graphics and Modelling17 citations
Semantic Scholar
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection
P. De, Vinay Kumar, S. Kar, K. Roy +1 more
2022Structural Chemistry16 citations Open access
Semantic Scholar
Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores.
Sajith Vijayan, Nicholas E Sparks, Juganta K. Roy, Cameron L. Smith +4 more
2020Journal of Physical Chemistry A16 citations
Semantic Scholar
Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII)
A. Toropov, Natalia Sizochenko, A. Toropova, D. Leszczyńska +1 more
202016 citations Open access
Semantic Scholar
Negative thermal quenching of photoluminescence in a copper-organic framework emitter.
Ting Wu, Shen-Long Jiang, Pabitra Narayan Samanta, Yangbin Xie +9 more
2020Chemical Communications15 citations Open access
Semantic Scholar
Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
Pabitra Narayan Samanta, S. Kar, J. Leszczynski
2019Current pharmaceutical design14 citations
Semantic Scholar
Comparative first-principles study of the (TiZrHfNbTa)B2 high entropy solid solution and its constituent binary diborides
V. Ivashchenko, V. Shevchenko, L. Ivashchenko, L. Gorb +1 more
2022Computational Condensed Matter13 citations
Semantic Scholar
Synthesis and Characterization of Novel Thienothiadiazole-Based D−π–A−π–D Fluorophores as Potential NIR Imaging Agents
Nicholas E Sparks, Sajith Vijayan, Juganta K. Roy, Austin L. Dorris +5 more
2023ACS Omega12 citations Open access
Semantic Scholar
Unveiling the critical role of p-d hybridization interaction in M13−nGan clusters on CO2 adsorption
Qingli Tang, Fenglei Shi, Kan Li, Wen-Chao Ji +5 more
202011 citations
Semantic Scholar
The index of ideality of correlation: models of the flash points of ternary mixtures
A. Toropova, A. Toropov, D. Leszczyńska, J. Leszczynski
202011 citations
Semantic Scholar
Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture‐based Approach
L. S. Petrosyan, Natalia Sizochenko, J. Leszczynski, B. Rasulev
2019Molecular Informatics11 citations
Semantic Scholar
NTO degradation by direct photolysis: DFT study
L. Sviatenko, L. Gorb, J. Leszczynski
2022Structural Chemistry10 citations
Semantic Scholar
Single site Fe on the (110) surface of γ-Al2O3: insights from a DFT study including the periodic boundary approach.
Jiande Gu, Jing Wang, J. Leszczynski
2021Physical Chemistry, Chemical Physics - PCCP10 citations
Semantic Scholar
From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19
S. Kar, J. Leszczynski
2020The Innovation10 citations Open access
Semantic Scholar
Stability and mechanical, thermodynamic and optical properties of WC polytypes and the TiC-WC solid solutions: A first-principles study
V. Ivashchenko, Ľubomír Čaplovič, V. Shevchenko, L. Gorb +1 more
2023Journal of Physics and Chemistry of Solids9 citations
Semantic Scholar
Single Fe Site on the Surface of γ-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach
Jiande Gu, Jing Wang, J. Leszczynski
20208 citations
Semantic Scholar
First-principles investigations of the pressure-induced phase transformations and properties of crystalline and amorphous AlN
V. Ivashchenko, P. Turchi, R. V. Shevchenko, L. Gorb +1 more
2020PHYSICAL REVIEW MATERIALS8 citations
Semantic Scholar
Relative Order of Acidity among Hydroxyl Groups of Oxyluciferin and Emission Light Colors in Aqueous Solution
Jian-Ge Zhou, Shan Yang, Zhen-Yan Deng, J. Leszczynski
2020Journal of Photochemistry and Photobiology A: Chemistry8 citations Open access
Semantic Scholar
How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
A. Toropova, A. Toropov, D. Leszczyńska, J. Leszczynski
2020Toxicology and Applied Pharmacology8 citations
Semantic Scholar
Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism
Pabitra Narayan Samanta, D. Majumdar, J. Leszczynski
2023Journal of Chemical Information and Modeling7 citations Open access
Semantic Scholar
Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species.
S. Kar, J. Leszczynski
2020Science of the Total Environment7 citations Open access
Semantic Scholar
Ecotoxicity Databases for QSAR Modeling
Shinjita Ghosh, S. Kar, J. Leszczynski
20207 citations
Semantic Scholar
Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation.
L. Sviatenko, L. Gorb, D. Leszczyńska, Sergiy I. Okovytyy +2 more
2019Journal of Physical Chemistry A7 citations Open access
Semantic Scholar

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