Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling von Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

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Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures von Kar, Supratik, Leszczynski, Jerzy

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Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling von Kar, Supratik, Sepúlveda, Maria S., Roy, Kunal, Leszczynski, Jerzy

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Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to von Ojha, Probir Kumar, Kar, Supratik, Krishna, Jillella Gopala, Roy, Kunal, Leszczynski, Jerzy

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Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach von Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

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Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles von Gajewicz, Agnieszka, Dasari, Thabitha P, Leszczynski, Jerzy, Michalkova, Andrea, Rasulev, Bakhtiyor, Leszczynska, Danuta, Puzyn, Tomasz, Hu, Xiaoke, Hwang, Huey-Min, Toropov, Andrey

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Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection von De, Priyanka, Kumar, Vinay, Kar, Supratik, Roy, Kunal, Leszczynski, Jerzy

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Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene von Dinadayalane, T. C., Leszczynski, Jerzy

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Ultrasound cavitation intensified amine functionalization: A feasible strategy for enhancing CO2 capture capacity of biochar von Chatterjee, Riya, Sajjadi, Baharak, Mattern, Daniell L., Chen, Wei-Yin, Zubatiuk, Tetiana, Leszczynska, Danuta, Leszczynski, Jerzy, Egiebor, Nosa O., Hammer, Nathan

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QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach von Jean, Jephthe, Kar, Supratik, Leszczynski, Jerzy

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NTO degradation by direct photolysis: DFT study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations von Samanta, Pabitra Narayan, Majumdar, Devashis, Leszczynski, Jerzy

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Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study von Dorlus, Taylor A, Roy, Juganta K, Leszczynski, Jerzy

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Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms von Golbamaki, Nazanin, Rasulev, Bakhtiyor, Cassano, Antonio, Marchese Robinson, Richard L, Benfenati, Emilio, Leszczynski, Jerzy, Cronin, Mark T. D

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In vivo toxicity of nitroaromatics: A comprehensive quantitative structure–activity relationship study von Gooch, Aminah, Sizochenko, Natalia, Rasulev, Bakhtiyor, Gorb, Leonid, Leszczynski, Jerzy

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Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors von Khan, Kabiruddin, Kar, Supratik, Sanderson, Hans, Roy, Kunal, Leszczynski, Jerzy

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The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models von Gajewicz-Skretna, Agnieszka, Kar, Supratik, Piotrowska, Magdalena, Leszczynski, Jerzy

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Mineral-organic interfacial processes: potential roles in the origins of life von Cleaves, 2nd, H James, Michalkova Scott, Andrea, Hill, Frances C, Leszczynski, Jerzy, Sahai, Nita, Hazen, Robert

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Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20 von Isayev, Olexandr, Gorb, Leonid, Qasim, Mo, Leszczynski, Jerzy

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Benchmark Investigation of SARS-CoV-2 Mutants' Immune Escape with 2B04 Murine Antibody: A Step Towards Unraveling a Larger Picture von Kapusta, Karina, McGowan, Allyson, Banerjee, Santanu, Wang, Jing, Kolodziejczyk, Wojciech, Leszczynski, Jerzy

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